#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005145.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_2005145 loop_ _publ_author_name 'Okabe, N.' 'Miura, J.' 'Shimosaki, A.' _publ_section_title ; Kynurenic Acid Monohydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1827 _journal_page_last 1829 _journal_paper_doi 10.1107/S0108270196001734 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'C10 H7 N1 O3, H2 O1' _chemical_formula_moiety 'C10 H9 N1 O4' _chemical_formula_sum 'C10 H9 N O4' _chemical_formula_weight 207.19 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 94.10(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.713(3) _cell_length_b 12.602(4) _cell_length_c 10.869(6) _cell_measurement_reflns_used 11 _cell_measurement_temperature 296 _cell_measurement_theta_max 12.25 _cell_measurement_theta_min 4.45 _cell_volume 917.1(7) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELX86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)' _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.134 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2385 _diffrn_reflns_theta_max 27.50 _diffrn_standards_decay_% 0.40 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time 90 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.110 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.500 _exptl_crystal_density_meas ? _exptl_crystal_description plate _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.43 _refine_diff_density_min -0.47 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.620 _refine_ls_hydrogen_treatment 'H-atom parameters refined isotropically' _refine_ls_number_parameters 131 _refine_ls_number_reflns 670 _refine_ls_R_factor_obs 0.096 _refine_ls_shift/esd_max 0.009 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.079 _reflns_number_observed 670 _reflns_number_total 2207 _reflns_observed_criterion I>1.5\s(I) _cod_data_source_file kh1080.cif _cod_data_source_block kynu _cod_depositor_comments ; Marking attached hydrogen atoms. Antanas Vaitkus, 2017-03-24 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C10 H9 N1 O4' _cod_database_code 2005145 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 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) 0.116(9) 0.019(4) 0.027(5) 0.007(5) 0.005(5) -0.010(4) O(2) 0.089(7) 0.026(5) 0.032(5) 0.001(5) -0.007(5) -0.005(4) O(3) 0.089(7) 0.026(4) 0.038(5) -0.006(5) -0.014(5) -0.002(4) O(4) 0.069(6) 0.020(4) 0.029(5) 0.004(4) 0.000(5) -0.006(4) N(1) 0.045(7) 0.019(5) 0.021(5) -0.008(5) 0.010(5) -0.008(5) C(2) 0.026(7) 0.029(6) 0.017(6) -0.002(6) 0.005(5) 0.000(5) C(3) 0.044(9) 0.026(6) 0.027(7) 0.003(6) 0.009(6) -0.004(6) C(4) 0.024(7) 0.032(6) 0.032(7) -0.004(6) -0.004(6) 0.005(6) C(5) 0.041(8) 0.026(6) 0.026(7) -0.001(6) -0.004(6) -0.009(7) C(6) 0.070(10) 0.027(7) 0.029(8) -0.005(7) -0.005(7) -0.007(7) C(7) 0.070(10) 0.044(8) 0.030(8) -0.005(8) 0.004(7) 0.012(7) C(8) 0.050(9) 0.028(7) 0.025(7) -0.007(7) 0.001(6) 0.012(6) C(9) 0.021(3) ? ? ? ? ? C(10) 0.035(7) 0.012(5) 0.023(6) -0.001(5) 0.001(6) -0.002(5) C(11) 0.049(9) 0.021(6) 0.026(7) -0.001(6) -0.010(6) 0.001(6) H(1) 0.07(5) ? ? ? ? ? H(3) 0.09(4) ? ? ? ? ? H(4) 0.11(5) ? ? ? ? ? H(5) 0.05(3) ? ? ? ? ? H(6) 0.02(3) ? ? ? ? ? H(7) 0.06(4) ? ? ? ? ? H(8) 0.09(5) ? ? ? ? ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_attached_hydrogens O(1) .2760(10) .2862(6) .7122(7) 4.3(5) 0 O(2) .2120(10) .4389(6) .6159(7) 3.9(4) 0 O(3) .3740(10) .1475(6) .9601(6) 4.1(4) 2 O(4) .2260(10) .6905(6) .9869(7) 3.1(4) 0 N(1) .2690(10) .3718(8) .9324(8) 2.2(4) 0 C(2) .249(2) .4379(8) .8360(10) 1.9(5) 0 C(3) .227(2) .5456(8) .8480(10) 2.5(6) 0 C(4) .236(2) .5879(9) .9660(10) 2.3(5) 0 C(5) .267(2) .5570(8) 1.1960(10) 2.5(6) 0 C(6) .285(2) .4850(10) 1.2900(10) 3.2(6) 0 C(7) .293(2) .3780(10) 1.2660(10) 3.9(7) 0 C(8) .290(2) .3390(10) 1.1490(10) 2.7(6) 0 C(9) .271(2) .4083(8) 1.0510(10) 1.6(2) 0 C(10) .257(2) .5184(8) 1.0720(10) 1.8(5) 0 C(11) .243(2) .3849(8) .7100(10) 2.6(5) 0 H(1) .28(2) .300(10) .910(10) 6(4) 0 H(3) .21(2) .594(8) .750(10) 7(3) 0 H(4) .23(2) .720(10) .880(10) 9(4) 0 H(5) .280(10) .632(8) 1.213(9) 4(3) 0 H(6) .310(10) .522(7) 1.354(8) 1(2) 0 H(7) .31(2) .327(8) 1.330(10) 5(3) 0 H(8) .30(2) .260(10) 1.140(10) 7(4) 0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(2) N(1) C(9) 122.0(10) yes N(1) C(2) C(3) 123.0(10) yes N(1) C(2) C(11) 115.2(9) yes C(3) C(2) C(11) 122.0(10) yes C(2) C(3) C(4) 118.0(10) yes O(4) C(4) C(3) 122.0(10) yes O(4) C(4) C(10) 117.0(10) yes C(3) C(4) C(10) 120.0(10) yes C(6) C(5) C(10) 119.0(10) yes C(5) C(6) C(7) 121.0(10) yes C(6) C(7) C(8) 122.0(10) yes C(7) C(8) C(9) 119.0(10) yes N(1) C(9) C(8) 121.0(10) yes N(1) C(9) C(10) 119.0(10) yes C(8) C(9) C(10) 120.0(10) yes C(4) C(10) C(5) 123.0(10) yes C(4) C(10) C(9) 118.0(10) yes C(5) C(10) C(9) 120.0(10) yes O(1) C(11) O(2) 125.0(10) yes O(1) C(11) C(2) 115.0(10) yes O(2) C(11) C(2) 119.7(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(11) 1.260(10) yes O(2) C(11) 1.240(10) yes O(4) C(4) 1.320(10) yes N(1) C(2) 1.340(10) yes N(1) C(9) 1.370(10) yes C(2) C(3) 1.370(10) yes C(2) C(11) 1.520(10) yes C(3) C(4) 1.390(10) yes C(4) C(10) 1.450(10) yes C(5) C(6) 1.360(10) yes C(5) C(10) 1.420(10) yes C(6) C(7) 1.39(2) yes C(7) C(8) 1.36(2) yes C(8) C(9) 1.380(10) yes C(9) C(10) 1.410(10) yes O(4) H(4) 1.20(10) no N(1) H(1) 1.00(10) no C(3) H(3) 1.20(10) no C(5) H(5) 1.00(10) no C(6) H(6) 0.84(8) no C(7) H(7) 0.90(10) no C(8) H(8) 1.10(10) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 18530299