#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003794.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_2003794 loop_ _publ_author_name 'Sudha, L.' 'Subramanian, K.' 'Sivaraman, J.' 'Sriraghavan, K.' 'Steiner, Th.' _publ_section_title ; 5-Amino-8-methyl-2-quinolone Monohydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1689 _journal_page_last 1691 _journal_paper_doi 10.1107/S0108270195001867 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C10 H10 N2 O , H2 O' _chemical_formula_sum 'C10 H12 N2 O2' _chemical_formula_weight 192 _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 20.320(3) _cell_length_b 18.618(4) _cell_length_c 5.095(2) _cell_measurement_reflns_used 20 _cell_measurement_temperature 294 _cell_measurement_theta_max 54 _cell_measurement_theta_min 26 _cell_volume 1927.5(9) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.027 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1725 _diffrn_reflns_theta_max 60 _diffrn_standards_decay_% '11% loss' _diffrn_standards_interval_count 400 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.73 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.72 _exptl_absorpt_correction_type empirical _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.33 _exptl_crystal_density_meas 1.32 _exptl_crystal_density_method 'flotation in water + KI' _exptl_crystal_description needle _exptl_crystal_size_max 1.5 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.3075 _refine_diff_density_min -0.2175 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.22 _refine_ls_hydrogen_treatment 'H atoms refined isotropically' _refine_ls_number_parameters 175 _refine_ls_number_reflns 1308 _refine_ls_R_factor_obs 0.0540 _refine_ls_shift/esd_max 0.007 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.017460F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0620 _reflns_number_observed 1308 _reflns_number_total 1323 _reflns_observed_criterion F>3\s(F) _cod_data_source_file jz1016.cif _cod_data_source_block jz1016a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.017460F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.017460F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1927.65 _cod_database_code 2003794 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,y,1/2-z x,1/2-y,1/2+z 1/2-x,1/2+y,z -x,-y,-z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv N(1) 0.5724(1) 0.9449(1) -0.1780(3) 3.0(1) C(2) 0.5476(1) 0.8998(1) 0.0058(4) 3.1(1) O(2) 0.4951(1) 0.9146(1) 0.1244(3) 3.9(1) C(3) 0.5849(1) 0.8355(1) 0.0537(4) 3.4(1) C(4) 0.6412(1) 0.8228(1) -0.0751(4) 3.0(1) C(5) 0.7244(1) 0.8580(1) -0.4155(4) 3.0(1) C(6) 0.7399(1) 0.9038(1) -0.6183(4) 3.2(1) C(7) 0.7010(1) 0.9627(1) -0.6728(4) 3.4(1) C(8) 0.6459(1) 0.9802(1) -0.5283(4) 3.0(1) C(8') 0.6071(1) 1.0468(1) -0.5884(5) 4.0(1) C(9) 0.6283(1) 0.9327(1) -0.3284(4) 2.8(1) C(10) 0.6656(1) 0.8707(1) -0.2714(4) 2.7(1) N(11) 0.7642(1) 0.7992(1) -0.3583(3) 3.4(1) O(12) 0.4087(1) 0.7903(1) 0.0940(4) 5.3(1) H(1) 0.550(3) 0.990(3) -0.171(12) 63(17) H(3) 0.571(3) 0.808(3) 0.170(12) 49(17) H(4) 0.663(3) 0.778(3) -0.038(12) 76(17) H(6) 0.776(3) 0.896(3) -0.739(12) 52(17) H(7) 0.720(3) 0.992(3) -0.810(12) 63(18) H(8')a 0.623(3) 1.071(3) -0.707(13) 73(17) H(8')b 0.600(3) 1.080(3) -0.455(13) 104(18) H(8')c 0.560(3) 1.030(3) -0.657(12) 110(18) H(11)a 0.804(3) 0.799(3) -0.446(12) 90(17) H(11)b 0.763(3) 0.783(3) -0.181(13) 76(18) H(12)a 0.414(3) 0.766(3) 0.290(13) 106(18) H(12)b 0.438(3) 0.832(3) 0.127(12) 89(17) 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) 125.7(2) yes N(1) C(2) C(3) 115.9(2) yes N(1) C(2) O(2) 120.8(2) yes O(2) C(2) C(3) 123.3(2) yes C(2) C(3) C(4) 120.9(2) yes C(3) C(4) C(10) 121.9(2) yes C(10) C(5) N(11) 120.7(2) yes C(6) C(5) N(11) 120.8(2) yes C(6) C(5) C(10) 118.5(2) yes C(5) C(6) C(7) 120.8(2) yes C(6) C(7) C(8) 123.1(2) yes C(7) C(8) C(9) 116.6(2) yes C(7) C(8) C(8') 120.9(2) yes C(8') C(8) C(9) 122.5(2) yes N(1) C(9) C(8) 120.6(2) yes C(8) C(9) C(10) 122.1(2) yes N(1) C(9) C(10) 117.4(2) yes C(5) C(10) C(9) 118.8(2) yes C(4) C(10) C(9) 117.9(2) yes C(4) C(10) C(5) 123.3(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N(1) C(2) 1.355(3) yes N(1) C(9) 1.389(3) yes C(2) O(2) 1.257(3) yes C(2) C(3) 1.438(3) yes C(3) C(4) 1.340(3) yes C(4) C(10) 1.429(3) yes C(5) C(6) 1.376(3) yes C(5) C(10) 1.422(3) yes C(5) N(11) 1.392(3) yes C(6) C(7) 1.380(3) yes C(7) C(8) 1.379(3) yes C(8) C(8') 1.501(3) yes C(8) C(9) 1.396(3) yes C(9) C(10) 1.411(3) yes N(1) H(1) 0.97(6) no C(3) H(3) 0.84(6) no C(4) H(4) 0.96(6) no C(6) H(6) 0.96(6) no C(7) H(7) 0.96(6) no C(8') H(8')a 0.82(6) no C(8') H(8')b 0.93(6) no C(8') H(8')c 1.07(6) no N(11) H(11)a 0.92(6) no N(11) H(11)b 0.95(6) no O(12) H(12)a 1.10(7) no O(12) H(12)b 0.99(6) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054419