3-(3-Bromophenyl)-<i>N</i>-phenyloxirane-2-carboxamide
He, Long; Qin, Hong-Mei; Chen, Lian-Mei; Acta Crystallographica Section E 65 (2009) o3000–; doi:10.1107/S160053680904584X

data_2224508
_publ_section_title
;
 3-(3-Bromophenyl)-<i>N</i>-phenyloxirane-2-carboxamide
;
_journal_coeditor_code           XU2663
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3000
_journal_paper_doi               10.1107/S160053680904584X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H12 Br N O2'
_chemical_formula_moiety         'C15 H12 Br N O2'
_chemical_formula_sum            'C15 H12 Br N O2'
_chemical_formula_weight         318.17
_chemical_name_systematic
;
3-(3-Bromophenyl)-<i>N</i>-phenyloxirane-2-carboxamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.51240(10)
_cell_length_b                   11.1975(2)
_cell_length_c                   21.3298(4)
_cell_measurement_reflns_used    15364
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      71.7629
_cell_measurement_theta_min      2.0720
_cell_volume                     1312.69(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19177
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  0.3623
_exptl_absorpt_correction_T_min  0.3101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.384
_refine_ls_abs_structure_details 'Flack (1983), 1768 Friedel pairs'
_refine_ls_abs_structure_Flack   0.016(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0457P)^2^+0.8570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                4027
_reflns_number_total             4142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2663.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224508
_cod_database_fobs_code          2224508