2-Bromo-5-<i>tert</i>-butyl-<i>N</i>-methyl-<i>N</i>-[2-(methylamino)phenyl]-3-(1-methyl-1<i>H</i>-benzimidazol-2-yl)benzamide
Prasad, Poonam Rajesh; Das, Shikha; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 70 (2014) o822–o823; doi:10.1107/S1600536814014433

data_2239679
_publ_section_title
;
 2-Bromo-5-<i>tert</i>-butyl-<i>N</i>-methyl-<i>N</i>-[2-(methylamino)phenyl]-3-(1-methyl-1<i>H</i>-benzimidazol-2-yl)benzamide
;
_journal_coeditor_code           JJ2190
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o822
_journal_page_last               o823
_journal_paper_doi               10.1107/S1600536814014433
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C27 H29 Br N4 O'
_chemical_formula_moiety         'C27 H29 Br N4 O'
_chemical_formula_sum            'C27 H29 Br N4 O'
_chemical_formula_weight         505.45
_chemical_name_systematic
2-Bromo-5-<i>tert</i>-butyl-<i>N</i>-methyl-<i>N</i>-[2-(methylamino)phenyl]-3-(1-methyl-1<i>H</i>-benzimidazol-2-yl)benzamide
_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                 118.312(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.4327(13)
_cell_length_b                   9.4152(2)
_cell_length_c                   17.1092(7)
_cell_measurement_reflns_used    4036
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4556
_cell_measurement_theta_min      2.9130
_cell_volume                     4883.1(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9307
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.64
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4100
_reflns_number_total             4929
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2190sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4883.2(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239679
_cod_database_fobs_code          2239679