(3<i>S</i>)-3,8-Dibromo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazapin-2-one
Essaghouani, Abdelhanine; Boulhaoua, Mohammed; Lahmidi, Sanae; Mohamed Abdelahi, Mohamed Mokhtar; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170389–; doi:10.1107/S2414314617003893

data_1545649
_publ_section_title
;
 (3<i>S</i>)-3,8-Dibromo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazapin-2-one
;
_journal_coeditor_code           BH4023
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170389
_journal_paper_doi               10.1107/S2414314617003893
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H10 Br2 N2 O'
_chemical_formula_moiety         'C15 H10 Br2 N2 O'
_chemical_formula_sum            'C15 H10 Br2 N2 O'
_chemical_formula_weight         394.07
_chemical_name_systematic
(3<i>S</i>)-3,8-Dibromo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazapin-2-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.7510(10)
_cell_angle_beta                 105.968(2)
_cell_angle_gamma                109.4820(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8931(8)
_cell_length_b                   9.9295(10)
_cell_length_c                   10.2411(11)
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2599
_cell_measurement_theta_min      2.1879
_cell_volume                     687.77(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13311
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.260
_diffrn_reflns_theta_min         2.188
_exptl_absorpt_coefficient_mu    5.889
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.8581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3263
_reflns_number_total             3674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1545649
_cod_database_fobs_code          1545649
_shelx_estimated_absorpt_t_min   0.232
_shelx_estimated_absorpt_t_max   0.538
_shelx_hkl_checksum              74015
_shelx_res_checksum              12631