#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/06/2100631.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_2100631 loop_ _publ_author_name 'R. Kingsford-Adaboh' 'B. Dittrich' 'C. B. H\"ubschle' 'W. S. K. Gbewonyo' 'H. Okamoto' 'M. Kimura' 'H. Ishida' _publ_section_title ; Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone ; _journal_coeditor_code SN5034 _journal_date_accepted 2006-05-25 _journal_date_recd_electronic 2006-01-11 _journal_issue 4 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 843 _journal_page_last 849 _journal_paper_category FA _journal_paper_doi 10.1107/S0108768106019616 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C22 H20 O5' _chemical_formula_sum 'C22 H20 O5' _chemical_formula_weight 364.38 _chemical_name_common O,O-Dimethylalpinumisoflavone _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_creation_method 'XD routine XDCIF' _cell_angle_alpha 90 _cell_angle_beta 101.333(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.0604(7) _cell_length_b 19.0147(14) _cell_length_c 10.5963(8) _cell_measurement_reflns_used 3689 _cell_measurement_temperature 90 _cell_measurement_theta_max 31.61 _cell_measurement_theta_min 2.24 _cell_volume 1789.9(2) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Koritsanszky et al, (2003)' _computing_publication_material 'Koritsanszky et al, (2003)' _computing_structure_refinement 'Koritsanszky et al, (2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 90 _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0658 _diffrn_reflns_av_sigmaI/netI 0.0695 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 29061 _diffrn_reflns_theta_full 36.32 _diffrn_reflns_theta_max 36.32 _diffrn_reflns_theta_min 2.14 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_T_max 0.9895 _exptl_absorpt_correction_T_min 0.9783 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS by Sheldrick (Blessing, 1995) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.356 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate-like _exptl_crystal_F_000 768 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.291 _refine_diff_density_min -0.267 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.3036 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 324 _refine_ls_number_reflns 5234 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1214 _refine_ls_R_factor_gt 0.0428 _refine_ls_shift/su_max 0.0004 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; calc w1 = 1/[s^2^(Fo)] ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0279 _reflns_number_gt 5234 _reflns_number_total 8631 _reflns_threshold_expression >2sigma(I) _cod_data_source_file sn5034.cif _cod_depositor_comments ; Marking atoms 'DUM1', 'DUM2', 'DUM3', 'DUM4', 'DUM5', 'DUM6', 'DUM6', 'DUM7', 'DUM8', 'DUM9', 'DUM10' and 'DUM11' as dummy atoms. Antanas Vaitkus, 2017-02-19 Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-02-19 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M P2(1)/n _cod_database_code 2100631 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 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 O(1) 0.0180(3) 0.0193(3) 0.0201(4) 0.0004(2) 0.0032(3) -0.0003(3) O(2) 0.0167(3) 0.0233(3) 0.0132(3) -0.0008(3) 0.0006(3) -0.0021(3) O(3) 0.0275(4) 0.0197(3) 0.0136(4) 0.0041(3) -0.0033(3) -0.0002(3) O(4) 0.0204(4) 0.0202(3) 0.0131(4) 0.0010(3) 0.0016(3) -0.0014(3) O(5) 0.0250(4) 0.0201(3) 0.0182(4) 0.0048(3) 0.0031(3) 0.0016(3) C(1) 0.0246(6) 0.0194(5) 0.0352(7) -0.0005(4) 0.0048(5) -0.0009(5) C(2) 0.0170(5) 0.0322(6) 0.0289(7) -0.0017(4) 0.0063(5) 0.0001(5) C(3) 0.0151(5) 0.0193(4) 0.0242(6) -0.0013(3) 0.0043(4) -0.0023(4) C(4) 0.0198(5) 0.0209(5) 0.0221(6) -0.0019(4) 0.0059(4) -0.0053(4) C(5) 0.0182(5) 0.0213(5) 0.0174(5) -0.0013(4) 0.0048(4) -0.0065(4) C(6) 0.0136(4) 0.0200(4) 0.0146(5) 0.0007(3) 0.0031(4) -0.0025(4) C(7) 0.0132(4) 0.0184(4) 0.0143(5) 0.0003(3) 0.0022(4) -0.0020(4) C(8) 0.0212(5) 0.0286(6) 0.0159(6) -0.0005(4) 0.0053(5) 0.0026(4) C(9) 0.0135(4) 0.0188(4) 0.0119(5) 0.0006(3) 0.0014(4) -0.0013(3) C(10) 0.0144(4) 0.0183(4) 0.0132(5) 0.0007(3) 0.0014(4) -0.0016(4) C(11) 0.0156(4) 0.0155(4) 0.0148(5) 0.0005(3) 0.0016(4) -0.0020(4) C(12) 0.0189(5) 0.0198(5) 0.0125(5) 0.0008(4) 0.0003(4) -0.0011(4) C(13) 0.0147(4) 0.0186(4) 0.0127(5) 0.0003(3) 0.0021(4) -0.0007(4) C(14) 0.0178(5) 0.0183(4) 0.0145(5) 0.0011(3) 0.0034(4) 0.0004(4) C(15) 0.0128(4) 0.0194(4) 0.0153(5) 0.0005(3) 0.0027(4) -0.0009(4) C(16) 0.0134(4) 0.0172(4) 0.0164(5) 0.0022(3) 0.0012(4) -0.0013(4) C(17) 0.0149(5) 0.0221(5) 0.0185(5) 0.0031(4) -0.0007(4) -0.0029(4) C(18) 0.0181(5) 0.0229(5) 0.0169(5) 0.0056(4) 0.0001(4) -0.0014(4) C(19) 0.0192(5) 0.0193(4) 0.0140(5) 0.0034(4) 0.0031(4) 0.0000(4) C(20) 0.0188(5) 0.0170(4) 0.0196(5) 0.0005(4) 0.0010(4) 0.0007(4) C(21) 0.0146(5) 0.0186(4) 0.0184(5) 0.0006(3) -0.0012(4) 0.0005(4) C(22) 0.0281(6) 0.0221(5) 0.0264(7) 0.0005(4) 0.0086(5) 0.0009(4) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_calc_flag O(1) O 0.68549(7) 1.09157(3) -0.06942(6) 0.019 1 ? O(2) O 0.74664(7) 0.91221(3) 0.24714(6) 0.018 1 ? O(3) O 0.78319(7) 0.77658(3) 0.14572(7) 0.021 1 ? O(4) O 0.61429(7) 0.85964(3) -0.20908(6) 0.018 1 ? O(5) O 0.75398(7) 0.46379(3) -0.06885(7) 0.021 1 ? C(1) C 0.70470(10) 1.21220(10) -0.02020(10) 0.027 1 ? C(2) C 0.93600(10) 1.13610(10) 0.00950(10) 0.026 1 ? C(3) C 0.77140(10) 1.14080(10) 0.02290(10) 0.02 1 ? C(4) C 0.75440(10) 1.12290(10) 0.15780(10) 0.021 1 ? C(5) C 0.73600(10) 1.05610(10) 0.19040(10) 0.019 1 ? C(6) C 0.71960(10) 1.00090(10) 0.09180(10) 0.016 1 ? C(7) C 0.71940(10) 0.92960(10) 0.12030(10) 0.016 1 ? C(8) C 0.62950(10) 0.87510(10) 0.29220(10) 0.022 1 ? C(9) C 0.69427(9) 0.87807(4) 0.02050(9) 0.015 1 ? C(10) C 0.72480(10) 0.80240(10) 0.04130(10) 0.016 1 ? C(11) C 0.68170(10) 0.75910(10) -0.07530(10) 0.016 1 ? C(12) C 0.62730(10) 0.78970(10) -0.18950(10) 0.017 1 ? C(13) C 0.65280(10) 0.90360(10) -0.10590(10) 0.016 1 ? C(14) C 0.65090(10) 0.97470(10) -0.13750(10) 0.017 1 ? C(15) C 0.69010(10) 1.02270(10) -0.03810(10) 0.016 1 ? C(16) C 0.69650(10) 0.68110(10) -0.06950(10) 0.016 1 ? C(17) C 0.83050(10) 0.64900(10) -0.00690(10) 0.019 1 ? C(18) C 0.84690(10) 0.57660(10) -0.00840(10) 0.02 1 ? C(19) C 0.72790(10) 0.53440(10) -0.07190(10) 0.018 1 ? C(20) C 0.59380(10) 0.56550(10) -0.13370(10) 0.019 1 ? C(21) C 0.57930(10) 0.63850(10) -0.13190(10) 0.018 1 ? C(22) C 0.63370(10) 0.41960(10) -0.12850(10) 0.026 1 ? H(1) H 0.7690(10) 1.2540(10) 0.0350(10) 0.045(4) 1 ? H(2) H 0.7070(10) 1.2230(10) -0.1210(10) 0.047(4) 1 ? H(3) H 0.5890(10) 1.2160(10) -0.0100(10) 0.037(4) 1 ? H(4) H 1.0020(10) 1.1720(10) 0.0750(10) 0.044(4) 1 ? H(5) H 0.9480(10) 1.1490(10) -0.0900(10) 0.049(4) 1 ? H(6) H 0.9780(10) 1.0850(10) 0.0340(10) 0.034(3) 1 ? H(7) H 0.7660(10) 1.1640(10) 0.2270(10) 0.035(3) 1 ? H(8) H 0.7270(10) 1.0410(10) 0.2860(10) 0.027(3) 1 ? H(9) H 0.645(2) 0.8790(10) 0.393(2) 0.058(4) 1 ? H(10) H 0.524(2) 0.8970(10) 0.259(2) 0.084(6) 1 ? H(11) H 0.622(2) 0.8250(10) 0.264(2) 0.091(6) 1 ? H(12) H 0.5910(10) 0.7630(10) -0.2790(10) 0.030(3) 1 ? H(13) H 0.6230(10) 0.9910(10) -0.2350(10) 0.028(3) 1 ? H(14) H 0.9230(10) 0.6820(10) 0.0420(10) 0.030(3) 1 ? H(15) H 0.9500(10) 0.5530(10) 0.0370(10) 0.030(3) 1 ? H(19) H 0.5070(10) 0.5280(10) -0.1860(10) 0.024(3) 1 ? H(20) H 0.4750(10) 0.6620(10) -0.1790(10) 0.027(3) 1 ? H(16) H 0.6770(10) 0.3670(10) -0.1130(10) 0.048(4) 1 ? H(17) H 0.6000(10) 0.4310(10) -0.2300(10) 0.032(3) 1 ? H(18) H 0.5380(10) 0.4260(10) -0.0850(10) 0.038(4) 1 ? DUM1 . 0.77598 1.07194 0.05417 . . dum DUM2 . 0.6023 0.89248 0.16536 . . dum DUM3 . 0.63 0.7668 0.1778 . . dum DUM4 . 0.66587 0.83369 -0.08624 . . dum DUM5 . 0.60771 0.49025 -0.13154 . . dum DUM6 . 0.70651 1.07786 0.06044 . . dum DUM7 . 0.6779 0.95507 -0.00612 . . dum DUM8 . 0.71289 0.60871 -0.07092 . . dum DUM9 . 0.71153 0.60673 -0.07044 . . dum DUM10 . 0.71342 0.60734 -0.0701 . . dum DUM11 . 0.711 0.6081 -0.07125 . . dum 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C(12) O(4) C(13) 1_555 1_555 1_555 118.67(8) yes C(19) O(5) C(22) 1_555 1_555 1_555 117.20(7) yes C(3) C(1) H(1) 1_555 1_555 1_555 110.9(6) yes C(3) C(1) H(2) 1_555 1_555 1_555 111.9(7) yes C(3) C(1) H(3) 1_555 1_555 1_555 111.6(6) yes H(1) C(1) H(2) 1_555 1_555 1_555 106.3(9) yes H(1) C(1) H(3) 1_555 1_555 1_555 108.7(9) yes H(2) C(1) H(3) 1_555 1_555 1_555 107.2(9) yes C(3) C(2) H(4) 1_555 1_555 1_555 109.2(7) yes C(3) C(2) H(5) 1_555 1_555 1_555 110.9(7) yes C(3) C(2) H(6) 1_555 1_555 1_555 109.9(7) yes H(4) C(2) H(5) 1_555 1_555 1_555 109.3(9) yes H(4) C(2) H(6) 1_555 1_555 1_555 107.7(9) yes H(5) C(2) H(6) 1_555 1_555 1_555 109.9(9) yes C(1) C(3) C(2) 1_555 1_555 1_555 111.26(9) yes C(1) C(3) C(4) 1_555 1_555 1_555 112.27(9) yes C(2) C(3) C(4) 1_555 1_555 1_555 110.96(9) yes C(3) C(4) C(5) 1_555 1_555 1_555 120.16(9) yes C(3) C(4) H(7) 1_555 1_555 1_555 117.8(6) yes C(5) C(4) H(7) 1_555 1_555 1_555 121.9(6) yes C(4) C(5) C(6) 1_555 1_555 1_555 119.71(10) yes C(4) C(5) H(8) 1_555 1_555 1_555 122.6(6) yes C(6) C(5) H(8) 1_555 1_555 1_555 117.7(6) yes C(5) C(6) C(7) 1_555 1_555 1_555 123.19(9) yes C(5) C(6) C(15) 1_555 1_555 1_555 117.27(8) yes C(7) C(6) C(15) 1_555 1_555 1_555 119.31(8) yes O(2) C(7) C(6) 1_555 1_555 1_555 116.34(8) yes O(2) C(7) C(9) 1_555 1_555 1_555 122.57(8) yes C(6) C(7) C(9) 1_555 1_555 1_555 121.08(9) yes H(9) C(8) H(10) 1_555 1_555 1_555 104.2(12) yes H(9) C(8) H(11) 1_555 1_555 1_555 111.3(12) yes H(10) C(8) H(11) 1_555 1_555 1_555 106.3(12) yes C(7) C(9) C(10) 1_555 1_555 1_555 124.18(8) yes C(7) C(9) C(13) 1_555 1_555 1_555 116.33(8) yes C(10) C(9) C(13) 1_555 1_555 1_555 119.14(8) yes O(3) C(10) C(9) 1_555 1_555 1_555 123.97(8) yes O(3) C(10) C(11) 1_555 1_555 1_555 121.84(8) yes C(9) C(10) C(11) 1_555 1_555 1_555 114.19(8) yes C(10) C(11) C(12) 1_555 1_555 1_555 120.15(8) yes C(10) C(11) C(16) 1_555 1_555 1_555 121.00(8) yes C(12) C(11) C(16) 1_555 1_555 1_555 118.85(9) yes O(4) C(12) C(11) 1_555 1_555 1_555 124.80(9) yes O(4) C(12) H(12) 1_555 1_555 1_555 109.4(6) yes C(11) C(12) H(12) 1_555 1_555 1_555 125.7(6) yes O(4) C(13) C(9) 1_555 1_555 1_555 122.04(8) yes O(4) C(13) C(14) 1_555 1_555 1_555 114.36(8) yes C(9) C(13) C(14) 1_555 1_555 1_555 123.58(9) yes C(13) C(14) C(15) 1_555 1_555 1_555 117.85(9) yes C(13) C(14) H(13) 1_555 1_555 1_555 120.0(6) yes C(15) C(14) H(13) 1_555 1_555 1_555 122.1(6) yes O(1) C(15) C(6) 1_555 1_555 1_555 120.99(8) yes O(1) C(15) C(14) 1_555 1_555 1_555 117.45(9) yes C(6) C(15) C(14) 1_555 1_555 1_555 121.29(8) yes C(11) C(16) C(17) 1_555 1_555 1_555 121.00(8) yes C(11) C(16) C(21) 1_555 1_555 1_555 120.26(8) yes C(17) C(16) C(21) 1_555 1_555 1_555 118.67(8) yes C(16) C(17) C(18) 1_555 1_555 1_555 120.74(9) yes C(16) C(17) H(14) 1_555 1_555 1_555 119.4(6) yes C(18) C(17) H(14) 1_555 1_555 1_555 119.9(6) yes C(17) C(18) C(19) 1_555 1_555 1_555 119.96(9) yes C(17) C(18) H(15) 1_555 1_555 1_555 120.2(6) yes C(19) C(18) H(15) 1_555 1_555 1_555 119.8(6) yes O(5) C(19) C(18) 1_555 1_555 1_555 115.99(8) yes O(5) C(19) C(20) 1_555 1_555 1_555 124.11(8) yes C(18) C(19) C(20) 1_555 1_555 1_555 119.90(8) yes C(19) C(20) C(21) 1_555 1_555 1_555 119.49(9) yes C(19) C(20) H(19) 1_555 1_555 1_555 114.9(5) yes C(21) C(20) H(19) 1_555 1_555 1_555 125.5(5) yes C(16) C(21) C(20) 1_555 1_555 1_555 121.24(9) yes C(16) C(21) H(20) 1_555 1_555 1_555 120.0(5) yes C(20) C(21) H(20) 1_555 1_555 1_555 118.8(5) yes O(5) C(22) H(16) 1_555 1_555 1_555 105.0(7) yes O(5) C(22) H(17) 1_555 1_555 1_555 111.5(6) yes O(5) C(22) H(18) 1_555 1_555 1_555 110.7(6) yes H(16) C(22) H(17) 1_555 1_555 1_555 110.8(9) yes H(16) C(22) H(18) 1_555 1_555 1_555 110.4(9) yes H(17) C(22) H(18) 1_555 1_555 1_555 108.4(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(15) 1_555 1_555 1.3498(10) yes O(2) C(7) 1_555 1_555 1.3590(11) yes O(3) C(10) 1_555 1_555 1.2312(11) yes O(4) C(12) 1_555 1_555 1.3469(11) yes O(4) C(13) 1_555 1_555 1.3661(11) yes O(5) C(19) 1_555 1_555 1.3623(10) yes O(5) C(22) 1_555 1_555 1.4217(12) yes C(1) C(3) 1_555 1_555 1.5193(13) yes C(1) H(1) 1_555 1_555 1.087(13) yes C(1) H(2) 1_555 1_555 1.087(15) yes C(1) H(3) 1_555 1_555 1.082(13) yes C(2) C(3) 1_555 1_555 1.5291(14) yes C(2) H(4) 1_555 1_555 1.074(13) yes C(2) H(5) 1_555 1_555 1.104(15) yes C(2) H(6) 1_555 1_555 1.057(12) yes C(3) C(4) 1_555 1_555 1.5064(15) yes C(4) C(5) 1_555 1_555 1.336(2) yes C(4) H(7) 1_555 1_555 1.066(12) yes C(5) C(6) 1_555 1_555 1.4674(13) yes C(5) H(8) 1_555 1_555 1.070(12) yes C(6) C(7) 1_555 1_555 1.390(2) yes C(6) C(15) 1_555 1_555 1.4119(13) yes C(7) C(9) 1_555 1_555 1.4259(12) yes C(8) H(9) 1_555 1_555 1.048(17) yes C(8) H(10) 1_555 1_555 1.035(18) yes C(8) H(11) 1_555 1_555 1.000(17) yes C(9) C(10) 1_555 1_555 1.4733(12) yes C(9) C(13) 1_555 1_555 1.4041(13) yes C(10) C(11) 1_555 1_555 1.4724(13) yes C(11) C(12) 1_555 1_555 1.3461(13) yes C(11) C(16) 1_555 1_555 1.490(2) yes C(12) H(12) 1_555 1_555 1.070(12) yes C(13) C(14) 1_555 1_555 1.393(2) yes C(14) C(15) 1_555 1_555 1.3852(13) yes C(14) H(13) 1_555 1_555 1.055(12) yes C(16) C(17) 1_555 1_555 1.4033(12) yes C(16) C(21) 1_555 1_555 1.3938(12) yes C(17) C(18) 1_555 1_555 1.386(2) yes C(17) H(14) 1_555 1_555 1.092(11) yes C(18) C(19) 1_555 1_555 1.4043(13) yes C(18) H(15) 1_555 1_555 1.067(11) yes C(19) C(20) 1_555 1_555 1.3936(12) yes C(20) C(21) 1_555 1_555 1.395(2) yes C(20) H(19) 1_555 1_555 1.122(10) yes C(21) H(20) 1_555 1_555 1.078(11) yes C(22) H(16) 1_555 1_555 1.072(13) yes C(22) H(17) 1_555 1_555 1.082(13) yes C(22) H(18) 1_555 1_555 1.072(14) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 10384155