2-Oxo-1,2-dihydroquinoline-4-carboxylic acid monohydrate
Filali Baba, Yassir; Mague, Joel T.; Kandri Rodi, Youssef; Ouzidan, Younes; Essassi, El Mokhtar; Zouihri, Hafid; IUCrData 1 (2016) x160997–; doi:10.1107/S2414314616009974

data_1543531
_publ_section_title
;
 2-Oxo-1,2-dihydroquinoline-4-carboxylic acid monohydrate
;
_journal_coeditor_code           BH4007
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160997
_journal_paper_doi               10.1107/S2414314616009974
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H7 N O3, H2 O'
_chemical_formula_moiety         'C10 H7 N O3, H2 O'
_chemical_formula_sum            'C10 H9 N O4'
_chemical_formula_weight         207.18
_chemical_name_systematic
;
2-Oxo-1,2-dihydroquinoline-4-carboxylic acid monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.582(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7884(8)
_cell_length_b                   3.72150(10)
_cell_length_c                   23.8849(9)
_cell_measurement_reflns_used    8389
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2342
_cell_measurement_theta_min      2.6307
_cell_volume                     1827.14(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12922
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.230
_diffrn_reflns_theta_min         3.053
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.7256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                2964
_reflns_number_total             3541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4007sup1.cif
_cod_data_source_block           I
_cod_database_code               1543531
_cod_database_fobs_code          1543531
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              70800
_shelx_res_checksum              44109