1-(2-Bromo-5-methoxyphenyl)-8-chloro-6-(2-fluorophenyl)-4<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>][1,4]benzodiazepine
Harrison, William T. A.; Yathirajan, H. S.; Anilkumar, H. G.; Sarojini, B. K.; Narayana, B.; Lobo, K. G.; Acta Crystallographica Section E 61 (2005) o3810–o3812; doi:10.1107/S1600536805032927

data_2207155
_publ_section_title
1-(2-Bromo-5-methoxyphenyl)-8-chloro-6-(2-fluorophenyl)-4<i>H</i>-1,2,4-triazolo[4,3-<i>a</i>][1,4]benzodiazepine
_journal_coeditor_code           BT6760
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3810
_journal_page_last               o3812
_journal_paper_doi               10.1107/S1600536805032927
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H15 Br Cl F N4 O'
_chemical_formula_moiety         'C23 H15 Br Cl F N4 O'
_chemical_formula_sum            'C23 H15 Br Cl F N4 O'
_chemical_formula_weight         497.75
_chemical_name_systematic
;
1-(2-Bromo-5-methoxyphenyl)-8-chloro-6-(2-fluorophenyl)-
4H-1,2,4-triazolo[4,3-a][1,4]benzodiazepine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.2816(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0109(6)
_cell_length_b                   11.5436(4)
_cell_length_c                   20.6095(6)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4043.8(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK, DENZO (Otwinowski & Minor, 1997) and SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17959
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.522
_refine_ls_extinction_coef       0.00038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0276P)^2^+3.972P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3545
_reflns_number_total             4636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6760.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207155
_cod_database_fobs_code          2207155