Crystal structures of pure 3-(4-bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one and contaminated with 3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
Wahedy, Kanan; Abu Thaher, Bassam; Schollmeyer, Dieter; Almasri, Ihab; Morjan, Rami; Qeshta, Basem; Deigner, Hans-Peter; Acta Crystallographica Section E 73 (2017) 1341–1343; doi:10.1107/S2056989017011732

data_2242285
_publ_section_title
;
 Crystal structures of pure
 3-(4-bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
 and contaminated with
 3-(4-bromophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
;
_journal_coeditor_code           BT6995
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1341
_journal_page_last               1343
_journal_paper_doi               10.1107/S2056989017011732
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C20 H11 Br Cl N5 O'
_chemical_formula_moiety         'C20 H11 Br Cl N5 O'
_chemical_formula_sum            'C20 H11 Br Cl N5 O'
_chemical_formula_weight         452.70
_chemical_name_systematic
3-(4-Bromo-2-chlorophenyl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-<i>d</i>][1,2,4]triazin-4(3<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.914(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1074(7)
_cell_length_b                   32.754(3)
_cell_length_c                   16.1505(15)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      2.5
_cell_volume                     3714.4(6)
_computing_cell_refinement
;
SMART and SAINT (Bruker, 1997)
;
_computing_data_collection
;
SMART and SAINT (Bruker, 1997)
;
_computing_data_reduction
;
SMART and SAINT (Bruker, 1997)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31679
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.832
_diffrn_reflns_theta_min         1.243
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       column
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.716
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0120P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                3614
_reflns_number_total             8805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt6995sup1.cif
_cod_data_source_block           2
_cod_database_code               2242285
_cod_database_fobs_code          2242285
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              77436
_shelx_res_checksum              18360