5-Acetyl-2-{[(1<i>H</i>-benzimidazol-2-yl)methyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Gamal A.-W.; Albayati, Mustafa R.; IUCrData 1 (2016) x160492–; doi:10.1107/S2414314616004922

data_1543040
_publ_section_title
;
 5-Acetyl-2-{[(1<i>H</i>-benzimidazol-2-yl)methyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
;
_journal_coeditor_code           SJ4017
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160492
_journal_paper_doi               10.1107/S2414314616004922
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C24 H20 N4 O2 S'
_chemical_formula_moiety         'C24 H20 N4 O2 S'
_chemical_formula_sum            'C24 H20 N4 O2 S'
_chemical_formula_weight         428.50
_chemical_name_systematic
5-Acetyl-2-{[(1<i>H</i>-benzimidazol-2-yl)methyl]sulfanyl}-4-(4-methoxyphenyl)-6-methylpyridine-3-carbonitrile
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8513(2)
_cell_length_b                   15.0619(2)
_cell_length_c                   28.9310(4)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.3854
_cell_measurement_theta_min      4.2375
_cell_volume                     4292.76(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31421
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.535
_diffrn_reflns_theta_min         3.055
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.400
_refine_ls_extinction_coef       0.00051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0459P)^2^+1.5046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3787
_reflns_number_total             4292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4017sup1.cif
_cod_data_source_block           I
_cod_database_code               1543040
_cod_database_fobs_code          1543040
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.917
_shelx_hkl_checksum              98732
_shelx_res_checksum              29270