#------------------------------------------------------------------------------
#$Date: 2023-07-01 03:50:08 +0200 (Sat, 01 Jul 2023) $
#$Revision: 284741 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022805.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022805
loop_
_publ_author_name
'McClements, Isobelle F.'
'Wiesler, Clara R.'
'Tanski, Joseph M.'
_publ_section_title
;
Crystallographic and spectroscopic characterization of two
1-phenyl-1H-imidazoles: 4-(1H-imidazol-1-yl)benzaldehyde and
1-(4-methoxyphenyl)-1H-imidazole
;
_journal_coeditor_code JY2032
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 678
_journal_page_last 681
_journal_paper_doi 10.1107/S2056989023005480
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C10 H10 N2 O'
_chemical_formula_moiety 'C10 H10 N2 O'
_chemical_formula_sum 'C10 H10 N2 O'
_chemical_formula_weight 174.20
_chemical_name_systematic
;
1-(4-Methoxyphenyl)-1H-imidazole
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90
_cell_angle_beta 94.448(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.5663(12)
_cell_length_b 11.2143(16)
_cell_length_c 9.1635(13)
_cell_measurement_reflns_used 8588
_cell_measurement_temperature 125.(2)
_cell_measurement_theta_max 30.4340
_cell_measurement_theta_min 2.3847
_cell_volume 877.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL2014 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL2014 (Sheldrick, 2008), OLEX2 (Dolomanov et al.,
2009), and
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 125.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0312
_diffrn_reflns_av_unetI/netI 0.0154
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 21397
_diffrn_reflns_theta_full 25.24
_diffrn_reflns_theta_max 30.56
_diffrn_reflns_theta_min 2.38
_diffrn_source 'sealed X-ray tube'
_diffrn_source_current 30.0
_diffrn_source_power 1.50
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 0.088
_exptl_absorpt_correction_T_max 0.99
_exptl_absorpt_correction_T_min 0.92
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.318
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 368
_exptl_crystal_size_max 0.400
_exptl_crystal_size_mid 0.250
_exptl_crystal_size_min 0.150
_refine_diff_density_max 0.351
_refine_diff_density_min -0.294
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 119
_refine_ls_number_reflns 2678
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.037
_refine_ls_R_factor_all 0.0459
_refine_ls_R_factor_gt 0.0403
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1119
_refine_ls_wR_factor_ref 0.1185
_reflns_number_gt 2332
_reflns_number_total 2678
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jy2032sup1.cif
_cod_data_source_block II
_cod_database_code 2022805
_shelx_hkl_file
;
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1 -3 -12 0.70 0.20
1 3 -12 0.50 0.30
1 3 -12 0.40 0.40
-1 3 12 0.40 0.40
0 -3 12 15.50 1.30
0 -3 -12 14.40 0.80
0 -3 -12 12.00 1.30
0 -3 12 15.40 1.20
0 3 12 15.30 1.20
0 3 -12 14.40 1.20
0 3 -12 15.90 1.10
-1 -3 -12 13.90 0.80
1 -3 12 11.30 1.20
-1 -3 -12 16.10 1.30
-1 3 -12 13.50 1.00
1 3 12 12.00 1.30
-1 3 -12 13.60 1.40
2 -3 12 12.00 1.30
-2 -3 -12 10.70 1.20
-2 -3 -12 11.60 0.80
2 3 12 10.20 1.10
-2 3 -12 12.60 1.30
-2 3 -12 12.50 1.00
-3 -3 -12 7.30 1.10
-3 -3 -12 9.00 1.20
3 -3 12 8.40 1.70
-3 3 -12 7.20 0.90
3 3 12 5.60 0.90
-3 3 -12 9.20 1.70
4 -4 -12 21.30 0.90
-4 -4 12 21.00 1.50
4 -4 -12 21.80 1.50
4 4 -12 22.00 1.60
4 4 -12 19.90 1.30
-4 4 12 21.60 1.40
4 4 -12 22.90 1.50
-3 -4 12 2.50 0.60
-3 -4 12 2.70 0.70
3 -4 -12 3.30 0.70
3 -4 -12 3.40 0.40
3 4 -12 3.40 0.80
-3 4 12 2.20 0.60
3 4 -12 3.40 0.70
3 4 -12 2.00 0.50
2 -4 -12 21.70 2.40
-2 -4 12 16.80 1.30
-2 -4 12 19.60 1.40
2 -4 -12 18.80 0.80
2 4 -12 19.20 1.20
-2 4 12 18.80 1.40
2 4 -12 17.90 1.30
1 -4 -12 0.00 0.30
-1 -4 12 0.50 0.50
-1 -4 12 -0.30 0.30
1 -4 -12 -0.10 0.20
1 4 -12 -0.40 0.30
1 4 -12 0.00 0.30
-1 4 12 -0.10 0.30
0 -4 12 -0.20 0.30
0 -4 -12 0.00 0.20
0 -4 -12 0.40 0.40
0 -4 12 0.50 0.40
0 4 -12 -0.20 0.30
0 4 -12 0.50 0.40
0 4 12 -0.30 0.30
1 -4 12 2.50 0.60
-1 -4 -12 1.50 0.60
-1 -4 -12 1.80 0.30
1 -4 12 1.80 0.60
-1 4 -12 2.10 0.70
1 4 12 1.60 0.60
-1 4 -12 1.70 0.50
-2 -4 -12 0.10 0.40
2 -4 12 0.30 0.40
-2 -4 -12 0.00 0.20
-2 4 -12 0.50 0.40
2 4 12 0.00 0.40
-2 4 -12 0.40 0.40
-3 -5 12 83.39 3.30
3 -5 -12 89.59 2.40
-3 -5 12 93.79 3.40
3 -5 -12 92.69 3.40
-3 5 12 89.59 3.20
3 5 -12 91.39 3.40
2 -5 -12 2.70 0.30
-2 -5 12 1.40 0.60
-2 -5 12 2.10 0.60
2 5 -12 2.70 0.60
-2 5 12 2.80 0.70
2 5 -12 3.00 0.70
1 -5 -12 3.10 0.30
-1 -5 12 2.20 0.60
1 -5 -12 2.80 0.70
-1 -5 12 2.10 0.60
-1 5 12 2.30 0.60
1 5 -12 2.10 0.60
1 5 -12 2.20 0.60
0 -5 -12 -0.10 0.10
0 -5 12 0.40 0.40
0 -5 -12 -0.30 0.30
0 -5 12 -0.50 0.30
0 5 12 -0.20 0.30
0 5 -12 0.30 0.30
0 5 -12 -0.60 0.40
-1 -5 -12 0.70 0.50
1 -5 12 0.10 0.40
1 -5 12 0.00 0.40
-1 -5 -12 0.10 0.20
-1 5 -12 0.50 0.40
1 5 12 -0.10 0.40
-1 5 -12 0.20 0.40
-2 -5 -12 7.30 0.70
2 5 12 7.60 1.00
-2 5 -12 6.10 0.90
2 5 12 6.50 1.00
-2 -6 12 10.40 1.20
-2 -6 12 10.20 1.30
2 6 -12 10.40 1.10
-2 6 12 9.50 1.20
-1 -6 12 16.90 1.30
-1 -6 12 13.70 1.40
1 6 -12 16.50 1.30
0 -6 12 24.70 1.60
0 -6 12 21.10 1.50
0 -6 -12 24.90 0.80
0 6 -12 27.70 1.60
0 6 12 24.10 1.50
2 0 -13 -0.40 0.30
-2 0 13 0.20 0.40
1 0 -13 0.20 0.40
2 -1 -13 2.80 0.70
-2 -1 13 4.30 0.80
2 1 -13 2.90 0.70
-2 1 13 2.80 0.70
-1 -1 13 9.30 1.10
1 -1 -13 7.40 1.00
1 1 -13 8.00 1.20
0 -1 -13 6.90 1.20
-1 -2 13 9.60 1.10
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 49015
_shelx_res_file
;
TITL IM2671C_a.res in P2(1)/c
IM2671C_a.res
created by SHELXL-2017/1 at 13:30:46 on 26-May-2023
REM Old TITL IM2671C in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.130, Rweak 0.002, Alpha 0.015
REM 1.107 for 103 systematic absences, Orientation as input
REM Formula found by SHELXT: C10 N3
CELL 0.71073 8.5663 11.2143 9.1635 90.000 94.448 90.000
ZERR 4.000 0.0012 0.0016 0.0013 0.000 0.002 0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H N O
UNIT 40 40 8 4
TEMP -148
SIZE 0.4 0.25 0.15
REM colorless plate
L.S. 16
CONF
HTAB
EQIV $1 x, -y+3/2, z+1/2
HTAB C8 N2_$1
EQIV $2 x-1, -y+3/2, z-1/2
HTAB C9 O1_$2
EQIV $3 -x+1, -y+1, -z
HTAB C10 N2_$3
ACTA
BOND
MPLA 6 C2 C3 C4 C5 C6 C7
MPLA 5 C8 C9 C10 N1 N2
LIST 4
FMAP 2
PLAN 20
REM EXTI 0.005706
WGHT 0.068700 0.196600
FVAR 0.54617
N1 3 0.501114 0.648256 0.274420 11.00000 0.01978 0.01564 =
0.01528 -0.00138 0.00030 0.00146
N2 3 0.351890 0.601196 0.072945 11.00000 0.02264 0.02195 =
0.01830 -0.00160 -0.00114 0.00204
O1 4 0.984196 0.639689 0.717675 11.00000 0.02495 0.03269 =
0.02394 0.00386 -0.00771 -0.00689
C1 1 1.024294 0.532030 0.794928 11.00000 0.02495 0.03887 =
0.02218 0.00818 -0.00277 -0.00237
AFIX 137
H1A 2 1.108753 0.547969 0.870770 11.00000 -1.50000
H1B 2 1.059244 0.472373 0.726426 11.00000 -1.50000
H1C 2 0.932403 0.501862 0.840608 11.00000 -1.50000
AFIX 0
C2 1 0.865714 0.633969 0.609220 11.00000 0.01945 0.02510 =
0.01780 0.00097 0.00026 -0.00348
C3 1 0.819939 0.743013 0.545868 11.00000 0.02706 0.02045 =
0.02596 -0.00097 -0.00369 -0.00551
AFIX 43
H3A 2 0.870761 0.814315 0.579384 11.00000 -1.20000
AFIX 0
C4 1 0.701055 0.748087 0.434570 11.00000 0.02641 0.01624 =
0.02279 0.00037 -0.00129 -0.00150
AFIX 43
H4A 2 0.670793 0.822403 0.391376 11.00000 -1.20000
AFIX 0
C5 1 0.626261 0.643368 0.386514 11.00000 0.01876 0.01763 =
0.01479 -0.00056 0.00094 -0.00039
C6 1 0.672052 0.534677 0.448274 11.00000 0.02055 0.01670 =
0.01952 -0.00014 -0.00010 -0.00144
AFIX 43
H6A 2 0.621215 0.463503 0.414318 11.00000 -1.20000
AFIX 0
C7 1 0.792198 0.529194 0.559857 11.00000 0.02143 0.02047 =
0.01998 0.00309 -0.00009 -0.00129
AFIX 43
H7A 2 0.823565 0.454653 0.601777 11.00000 -1.20000
AFIX 0
C8 1 0.379653 0.729744 0.262900 11.00000 0.02310 0.01663 =
0.01973 -0.00103 0.00241 0.00337
AFIX 43
H8A 2 0.362414 0.793692 0.327719 11.00000 -1.20000
AFIX 0
C9 1 0.289757 0.699279 0.139214 11.00000 0.02111 0.02086 =
0.02107 0.00114 0.00050 0.00366
AFIX 43
H9A 2 0.197198 0.739844 0.103490 11.00000 -1.20000
AFIX 0
C10 1 0.478455 0.573580 0.157584 11.00000 0.02206 0.01811 =
0.01698 -0.00314 0.00038 0.00177
AFIX 43
H10A 2 0.545959 0.509019 0.139087 11.00000 -1.20000
AFIX 0
HKLF 4
REM IM2671C_a.res in P2(1)/c
REM R1 = 0.0403 for 2332 Fo > 4sig(Fo) and 0.0459 for all 2678 data
REM 119 parameters refined using 0 restraints
END
WGHT 0.0687 0.1966
REM Instructions for potential hydrogen bonds
HTAB C8 N2_$1
HTAB C9 O1_$2
HTAB C10 N2_$3
REM Highest difference peak 0.351, deepest hole -0.294, 1-sigma level 0.061
Q1 1 0.3251 0.7177 0.2078 11.00000 0.05 0.35
Q2 1 0.7542 0.7429 0.4944 11.00000 0.05 0.35
Q3 1 0.7368 0.5352 0.4998 11.00000 0.05 0.33
Q4 1 0.8432 0.6861 0.5758 11.00000 0.05 0.32
Q5 1 0.6618 0.6957 0.4136 11.00000 0.05 0.31
Q6 1 0.8255 0.5825 0.5907 11.00000 0.05 0.30
Q7 1 0.6387 0.5892 0.4220 11.00000 0.05 0.29
Q8 1 0.3978 0.7790 0.3607 11.00000 0.05 0.24
Q9 1 0.4403 0.6916 0.2755 11.00000 0.05 0.23
Q10 1 0.4896 0.6060 0.2244 11.00000 0.05 0.22
Q11 1 0.4070 0.5822 0.1193 11.00000 0.05 0.21
Q12 1 0.5612 0.6470 0.3318 11.00000 0.05 0.19
Q13 1 0.5745 0.5428 0.1187 11.00000 0.05 0.17
Q14 1 0.9480 0.5260 0.8606 11.00000 0.05 0.14
Q15 1 0.1548 0.7144 0.1346 11.00000 0.05 0.13
Q16 1 0.8235 0.3766 0.7285 11.00000 0.05 0.12
Q17 1 0.3265 0.6559 0.1022 11.00000 0.05 0.12
Q18 1 0.5034 0.3859 0.0658 11.00000 0.05 0.11
Q19 1 0.8775 0.5024 0.8953 11.00000 0.05 0.11
Q20 1 0.6758 0.3568 0.5921 11.00000 0.05 0.11
;
_shelx_res_checksum 36848
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.50111(8) 0.64826(6) 0.27442(7) 0.01696(16) Uani d 1 . .
N N2 0.35189(9) 0.60120(7) 0.07295(8) 0.02110(17) Uani d 1 . .
O O1 0.98420(8) 0.63969(6) 0.71768(7) 0.02769(18) Uani d 1 . .
C C1 1.02429(11) 0.53203(10) 0.79493(10) 0.0289(2) Uani d 1 . .
H H1A 1.108753 0.547969 0.87077 0.043 Uiso calc 1 . .
H H1B 1.059244 0.472373 0.726426 0.043 Uiso calc 1 . .
H H1C 0.932403 0.501862 0.840608 0.043 Uiso calc 1 . .
C C2 0.86571(10) 0.63397(8) 0.60922(9) 0.02084(18) Uani d 1 . .
C C3 0.81994(11) 0.74301(8) 0.54587(10) 0.02479(19) Uani d 1 . .
H H3A 0.870761 0.814315 0.579384 0.03 Uiso calc 1 . .
C C4 0.70105(11) 0.74809(8) 0.43457(9) 0.02198(18) Uani d 1 . .
H H4A 0.670793 0.822403 0.391376 0.026 Uiso calc 1 . .
C C5 0.62626(10) 0.64337(7) 0.38651(9) 0.01708(17) Uani d 1 . .
C C6 0.67205(10) 0.53468(7) 0.44827(9) 0.01901(17) Uani d 1 . .
H H6A 0.621215 0.463503 0.414318 0.023 Uiso calc 1 . .
C C7 0.79220(10) 0.52919(8) 0.55986(9) 0.02071(18) Uani d 1 . .
H H7A 0.823565 0.454653 0.601777 0.025 Uiso calc 1 . .
C C8 0.37965(10) 0.72974(7) 0.26290(9) 0.01978(18) Uani d 1 . .
H H8A 0.362414 0.793692 0.327719 0.024 Uiso calc 1 . .
C C9 0.28976(10) 0.69928(8) 0.13921(9) 0.02107(18) Uani d 1 . .
H H9A 0.197198 0.739844 0.10349 0.025 Uiso calc 1 . .
C C10 0.47846(10) 0.57358(7) 0.15758(9) 0.01911(18) Uani d 1 . .
H H10A 0.545959 0.509019 0.139087 0.023 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0198(3) 0.0156(3) 0.0153(3) 0.0015(2) 0.0003(2) -0.0014(2)
N2 0.0226(4) 0.0219(4) 0.0183(3) 0.0020(3) -0.0011(3) -0.0016(3)
O1 0.0249(3) 0.0327(4) 0.0239(3) -0.0069(3) -0.0077(3) 0.0039(3)
C1 0.0249(4) 0.0389(5) 0.0222(4) -0.0024(4) -0.0028(3) 0.0082(4)
C2 0.0194(4) 0.0251(4) 0.0178(4) -0.0035(3) 0.0003(3) 0.0010(3)
C3 0.0271(4) 0.0204(4) 0.0260(4) -0.0055(3) -0.0037(3) -0.0010(3)
C4 0.0264(4) 0.0162(4) 0.0228(4) -0.0015(3) -0.0013(3) 0.0004(3)
C5 0.0188(4) 0.0176(4) 0.0148(3) -0.0004(3) 0.0009(3) -0.0006(3)
C6 0.0205(4) 0.0167(4) 0.0195(4) -0.0014(3) -0.0001(3) -0.0001(3)
C7 0.0214(4) 0.0205(4) 0.0200(4) -0.0013(3) -0.0001(3) 0.0031(3)
C8 0.0231(4) 0.0166(4) 0.0197(4) 0.0034(3) 0.0024(3) -0.0010(3)
C9 0.0211(4) 0.0209(4) 0.0211(4) 0.0037(3) 0.0005(3) 0.0011(3)
C10 0.0221(4) 0.0181(4) 0.0170(3) 0.0018(3) 0.0004(3) -0.0031(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 N1 C8 . . 106.62(7) ?
C10 N1 C5 . . 126.57(7) ?
C8 N1 C5 . . 126.81(7) ?
C10 N2 C9 . . 104.78(7) ?
C2 O1 C1 . . 117.23(7) ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 C7 . . 124.61(8) ?
O1 C2 C3 . . 115.48(8) ?
C7 C2 C3 . . 119.91(8) ?
C4 C3 C2 . . 120.57(8) ?
C4 C3 H3A . . 119.7 ?
C2 C3 H3A . . 119.7 ?
C3 C4 C5 . . 119.47(8) ?
C3 C4 H4A . . 120.3 ?
C5 C4 H4A . . 120.3 ?
C6 C5 C4 . . 120.21(8) ?
C6 C5 N1 . . 120.01(7) ?
C4 C5 N1 . . 119.78(7) ?
C5 C6 C7 . . 120.46(7) ?
C5 C6 H6A . . 119.8 ?
C7 C6 H6A . . 119.8 ?
C2 C7 C6 . . 119.38(8) ?
C2 C7 H7A . . 120.3 ?
C6 C7 H7A . . 120.3 ?
C9 C8 N1 . . 105.73(7) ?
C9 C8 H8A . . 127.1 ?
N1 C8 H8A . . 127.1 ?
C8 C9 N2 . . 110.64(7) ?
C8 C9 H9A . . 124.7 ?
N2 C9 H9A . . 124.7 ?
N2 C10 N1 . . 112.23(7) ?
N2 C10 H10A . . 123.9 ?
N1 C10 H10A . . 123.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C10 . 1.3612(10) ?
N1 C8 . 1.3827(10) ?
N1 C5 . 1.4271(10) ?
N2 C10 . 1.3200(10) ?
N2 C9 . 1.3828(11) ?
O1 C2 . 1.3658(10) ?
O1 C1 . 1.4279(12) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 C7 . 1.3920(12) ?
C2 C3 . 1.3967(12) ?
C3 C4 . 1.3854(12) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.3928(11) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.3876(11) ?
C6 C7 . 1.3947(11) ?
C6 H6A . 0.9500 ?
C7 H7A . 0.9500 ?
C8 C9 . 1.3634(11) ?
C8 H8A . 0.9500 ?
C9 H9A . 0.9500 ?
C10 H10A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8A N2 4_576 0.95 2.55 3.4391(11) 156.8 y
C9 H9A O1 4_475 0.95 2.56 3.3048(11) 135.6 y
C10 H10A N2 3_665 0.95 2.52 3.3004(11) 139.9 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 O1 C2 C7 . . . . -6.43(13) ?
C1 O1 C2 C3 . . . . 174.10(8) ?
O1 C2 C3 C4 . . . . 179.87(8) ?
C7 C2 C3 C4 . . . . 0.38(14) ?
C2 C3 C4 C5 . . . . 0.41(14) ?
C3 C4 C5 C6 . . . . -0.91(13) ?
C3 C4 C5 N1 . . . . 178.46(7) ?
C10 N1 C5 C6 . . . . -44.15(12) ?
C8 N1 C5 C6 . . . . 136.07(9) ?
C10 N1 C5 C4 . . . . 136.49(9) ?
C8 N1 C5 C4 . . . . -43.30(12) ?
C4 C5 C6 C7 . . . . 0.61(13) ?
N1 C5 C6 C7 . . . . -178.75(7) ?
O1 C2 C7 C6 . . . . 179.88(8) ?
C3 C2 C7 C6 . . . . -0.68(13) ?
C5 C6 C7 C2 . . . . 0.19(13) ?
C10 N1 C8 C9 . . . . 0.16(9) ?
C5 N1 C8 C9 . . . . 179.98(7) ?
N1 C8 C9 N2 . . . . -0.15(10) ?
C10 N2 C9 C8 . . . . 0.07(10) ?
C9 N2 C10 N1 . . . . 0.03(10) ?
C8 N1 C10 N2 . . . . -0.12(10) ?
C5 N1 C10 N2 . . . . -179.94(7) ?
_cod_database_fobs_code 2022805