Crystal structure of 2-(4-chlorobenzamido)benzoic acid
Moreno-Fuquen, Rodolfo; Melo, Vanessa; Ellena, Javier; Acta Crystallographica Section E 71 (2015) o856–o857; doi:10.1107/S2056989015017879

data_2241227
_publ_section_title
;
 Crystal structure of 2-(4-chlorobenzamido)benzoic acid
;
_journal_coeditor_code           TK5391
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o856
_journal_page_last               o857
_journal_paper_doi               10.1107/S2056989015017879
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H10 Cl N O3'
_chemical_formula_moiety         'C14 H10 Cl N O3'
_chemical_formula_sum            'C14 H10 Cl N O3'
_chemical_formula_weight         275.69
_chemical_melting_point          470.0(10)
_chemical_name_common            '2-(4-Chlorobenzamido)benzoic acid'
_chemical_name_systematic        '2-(4-Chlorobenzamido)benzoic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.489(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8843(10)
_cell_length_b                   5.0367(2)
_cell_length_c                   20.9264(12)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.360
_cell_measurement_theta_min      3.093
_cell_volume                     2513.7(2)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4248
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         3.093
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0632P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                1049
_reflns_number_total             2295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5391sup1.cif
_cod_data_source_block           I
_cod_database_code               2241227
_cod_database_fobs_code          2241227
_shelx_hkl_checksum              52446
_shelx_res_checksum              93583