2-[(4-Bromophenyl)amino]-1-phenylethanone
Saraogi, Ishu; Mruthyunjayaswamy, B. H. M.; Ijare, Omkar B.; Jadegoud, Y; Guru Row, T. N.; Acta Crystallographica Section E 59 (2003) o443–o444; doi:10.1107/S1600536803004847

data_2202207
_publ_section_title
;
 2-[(4-Bromophenyl)amino]-1-phenylethanone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o443
_journal_page_last               o444
_journal_paper_doi               10.1107/S1600536803004847
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C14 H12 Br N O'
_chemical_formula_moiety         'C14 H12 Br N O'
_chemical_formula_structural     'C14 H12 Br N O'
_chemical_formula_sum            'C14 H12 Br N O'
_chemical_formula_weight         290.15
_chemical_melting_point          439
_chemical_name_common            'p-bromoanilino acetophenone'
_chemical_name_systematic
;
2-[(4-bromophenyl)amino]-1-phenylethanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.374(2)
_cell_angle_beta                 91.216(2)
_cell_angle_gamma                96.778(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7609(9)
_cell_length_b                   7.5689(11)
_cell_length_c                   14.227(2)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.75
_cell_volume                     607.27(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1996)
in the suite WinGX (Farrugia, 1999)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5884
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             292
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .02
_exptl_crystal_size_rad          .04
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.400
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=  1/[\s^2^(Fo^2^)+(0.0397P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                1748
_reflns_number_total             2133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6141.cif
_cod_data_source_block           I
_cod_database_code               2202207
_cod_database_fobs_code          2202207