4-<i>tert</i>-Butyl-<i>N</i>-[(2,6-dimethylphenyl)carbamothioyl]benzamide
Yusof, M. Sukeri M.; Arshad, Suhana; Razak, Ibrahim Abdul; Rahman, Azhar Abdul; Acta Crystallographica Section E 68 (2012) o2670–; doi:10.1107/S1600536812034174

data_2236377
_publ_section_title
;
 4-<i>tert</i>-Butyl-<i>N</i>-[(2,6-dimethylphenyl)carbamothioyl]benzamide
;
_journal_coeditor_code           IS5176
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2670
_journal_paper_doi               10.1107/S1600536812034174
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H24 N2 O S'
_chemical_formula_moiety         'C20 H24 N2 O S'
_chemical_formula_sum            'C20 H24 N2 O S'
_chemical_formula_weight         340.47
_chemical_name_systematic
;
4-<i>tert</i>-Butyl-<i>N</i>-[(2,6-dimethylphenyl)carbamothioyl]benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.8860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5893(2)
_cell_length_b                   8.81180(10)
_cell_length_c                   23.5034(2)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.29
_cell_volume                     3680.37(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67130
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.9289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0433P)^2^+2.0471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                8234
_reflns_number_total             10823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5176.cif
_cod_data_source_block           I
_cod_original_cell_volume        3680.37(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236377
_cod_database_fobs_code          2236377