4-(3-Chloroanilino)benzoic acid
Liu, Xiaoting; Long, Sihui; IUCrData 8 (2023) x230598–; doi:10.1107/S2414314623005989

data_1569537
_publ_section_title
;
 4-(3-Chloroanilino)benzoic acid
;
_journal_coeditor_code           BT4139
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230598
_journal_paper_doi               10.1107/S2414314623005989
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C13 H10 Cl N O2'
_chemical_formula_moiety         'C13 H10 Cl N O2'
_chemical_formula_sum            'C13 H10 Cl N O2'
_chemical_formula_weight         247.67
_chemical_name_systematic
;
4-(3-Chloroanilino)benzoic acid
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8865(2)
_cell_length_b                   10.31441(18)
_cell_length_c                   11.0885(2)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    288.2(2)
_cell_measurement_theta_max      77.1240
_cell_measurement_theta_min      4.2890
_cell_volume                     1139.07(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.113a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.113a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.113a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      288.2(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.369
_diffrn_reflns_theta_min         4.439
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.1891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                2045
_reflns_number_total             2278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4139.cif
_cod_data_source_block           I
_cod_original_cell_volume        1139.08(5)
_cod_database_code               1569537
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.782