2,6-Di-<i>tert</i>-butyl-4-{[2-(1-methyl-1<i>H</i>-benzimidazol-2-yl)phenyl]imino}cyclohexa-2,5-dien-1-one
Oleg Ya. Borbulevych; Acta Crystallographica Section E 63 (2007) o2547–o2548; doi:10.1107/S1600536807017382

data_2213137
_publ_section_title
2,6-Di-<i>tert</i>-butyl-4-{[2-(1-methyl-1<i>H</i>-benzimidazol-2-yl)phenyl]imino}cyclohexa-2,5-dien-1-one
_journal_coeditor_code           BI2179
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2547
_journal_page_last               o2548
_journal_paper_doi               10.1107/S1600536807017382
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H31 N3 O'
_chemical_formula_moiety         'C28 H31 N3 O'
_chemical_formula_sum            'C28 H31 N3 O'
_chemical_formula_weight         425.56
_chemical_name_systematic
;
2,6-Di-<i>tert</i>-butyl-4-{[2-(1-methyl-1<i>H</i>-benzimidazol-2-
yl)phenyl]imino}cyclohexa-2,5-dien-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.21(3)
_cell_angle_beta                 115.51(3)
_cell_angle_gamma                113.25(3)
_cell_formula_units_Z            2
_cell_length_a                   10.691(5)
_cell_length_b                   11.963(5)
_cell_length_c                   12.096(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1208.5(12)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf--Nonius, 1989)'
_computing_data_reduction        CAD-4
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0266
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
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_diffrn_reflns_number            4487
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4242
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2876
_reflns_number_total             4242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2179.cif
_cod_data_source_block           I
_cod_original_cell_volume        1208.4(11)
_cod_database_code               2213137
_cod_database_fobs_code          2213137