#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003299.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003299
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	482
_journal_page_last    	484
_publ_section_title
;
An Imidazo[1,2-a]pyrazine Derivative, C~18~H~19~N~3~
;
_chemical_formula_moiety    	'C18 H19 N3'
_chemical_formula_sum    	'C18 H19 N3'
_chemical_formula_weight    	277.37
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	9.452(6)
_cell_length_b    	14.330(16)
_cell_length_c    	11.826(4)
_cell_angle_alpha    	90.
_cell_angle_beta    	112.98(4)
_cell_angle_gamma    	90.
_cell_volume    	1474.7
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.249
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	2
_cell_measurement_theta_max    	25
_exptl_absorpt_coefficient_mu    	0.070
_cell_measurement_temperature    	295
_exptl_crystal_description    	'plates'
_exptl_crystal_size_max    	0.2
_exptl_crystal_size_mid    	0.1
_exptl_crystal_size_min    	0.1
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'recrystallization from DMSO'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2853
_reflns_number_total    	2696
_reflns_number_observed    	1269
_reflns_observed_criterion    	'I>3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.093
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	11
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	17
_diffrn_reflns_limit_l_min    	-14
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	30
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	Fsqd
_refine_ls_R_factor_obs    	0.048
_refine_ls_wR_factor_obs    	0.050
_refine_ls_goodness_of_fit_obs    	0.51
_refine_ls_number_reflns    	1269
_refine_ls_number_parameters    	266
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'w  = 1/\s(F^2^)'
_refine_ls_shift/esd_max    	0.33
_refine_diff_density_max    	0.16
_refine_diff_density_min    	0.13
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SDP-Plus (Enraf-Nonius, 1983)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    N(1) .1077(3) .0422(2) .6721(2) 3.68(7)
    N(2) -.0594(3) -.0984(2) .7374(2) 3.26(6)
    N(3) -.2540(3) -.0507(2) .5473(2) 3.20(6)
    C(1) -.0342(3) .0557(2) .6484(2) 2.92(7)
    C(2) .1760(3) -.0483(3) .7229(3) 4.38(9)
    C(3) .0617(4) -.1266(3) .6964(3) 3.97(8)
    C(4) -.1827(4) -.1682(3) .7038(3) 4.18(8)
    C(5) -.2883(4) -.1482(3) .5697(3) 4.35(9)
    C(6) -.1431(3) -.0160(2) .6673(2) 2.72(7)
    C(11) -.0951(3) .1509(2) .6042(2) 2.97(7)
    C(12) .0020(3) .2276(3) .6421(3) 3.82(8)
    C(13) -.0509(4) .3157(3) .6022(3) 4.59(9)
    C(14) -.2004(4) .3304(3) .5227(3) 4.60(9)
    C(15) -.2981(4) .2558(2) .4840(3) 4.14(8)
    C(16) -.2477(3) .1669(2) .5250(3) 3.31(8)
    C(61) -.2262(3) .0268(2) .7429(2) 2.64(7)
    C(62) -.1377(3) .0560(2) .8619(3) 3.19(7)
    C(63) -.2066(4) .0932(2) .9362(3) 3.96(8)
    C(64) -.3648(4) .1006(3) .8920(3) 4.29(8)
    C(65) -.4536(3) .0733(2) .7738(3) 4.03(8)
    C(66) -.3845(3) .0358(2) .6993(3) 3.43(8)
    H2a .257(4) -.062(2) .683(3) 2.1(9)
    H2b .225(3) -.039(2) .810(3) 2.6(9)
    H3n -.207(3) -.051(2) .494(3) 1.1(9)
    H3a .024(4) -.144(3) .607(3) 1.5(9)
    H3b .106(3) -.185(2) .745(2) 1.6(7)
    H4a -.241(3) -.162(2) .754(2) 2.2(6)
    H4b -.141(4) -.235(3) .715(4) 1(1)
    H5a -.400(3) -.154(3) .554(3) 4.1(9)
    H5b -.275(3) -.192(2) .507(3) 2.7(8)
    H12 .106(3) .215(2) .696(3) 1.1(8)
    H13 .021(4) .365(2) .632(3) 2.6(9)
    H14 -.234(3) .396(2) .497(2) 2.4(7)
    H15 -.405(3) .264(2) .427(3) 2.9(9)
    H16 -.319(3) .113(2) .498(2) 0.1(6)
    H62 -.022(4) .050(2) .894(3) 1.3(9)
    H63 -.139(3) .114(2) 1.021(2) 1.5(7)
    H64 -.410(3) .128(2) .947(2) 1.9(7)
    H65 -.572(4) .077(2) .742(3) 3(1)
    H66 -.450(4) .017(3) .611(3) 1(1)