Crystal structure of 4-bromo-<i>N</i>-(2-hydroxyphenyl)benzamide
Moreno-Fuquen, Rodolfo; Melo, Vanessa; Ellena, Javier; Acta Crystallographica Section E 70 (2014) o1261–o1262; doi:10.1107/S1600536814024696

data_2240215
_publ_section_title
;
 Crystal structure of 4-bromo-<i>N</i>-(2-hydroxyphenyl)benzamide
;
_journal_coeditor_code           SU5019
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1261
_journal_page_last               o1262
_journal_paper_doi               10.1107/S1600536814024696
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C13 H10 Br N O2'
_chemical_formula_sum            'C13 H10 Br N O2'
_chemical_formula_weight         292.13
_chemical_melting_point          454.0(10)
_chemical_name_common            4-bromo-N-(2-hydroxyphenyl)benzamide
_chemical_name_systematic
;
4-Bromo-<i>N</i>-(2-hydroxyphenyl)benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4258(10)
_cell_length_b                   5.64730(10)
_cell_length_c                   9.2464(3)
_cell_measurement_reflns_used    2490
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.376
_cell_measurement_theta_min      3.484
_cell_volume                     1221.54(7)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21458
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         3.484
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.353
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.5651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                1664
_reflns_number_total             2490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5019sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240215
_cod_database_fobs_code          2240215