<i>N</i>-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide
Yusof, Mohd Sukeri Mohd; Razali, Nur Rafikah; Arshad, Suhana; Rahman, Azhar Abdul; Razak, Ibrahim Abdul; Acta Crystallographica Section E 69 (2013) o967–; doi:10.1107/S1600536813013354

data_2237868
_publ_section_title
;
 <i>N</i>-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide
;
_journal_coeditor_code           HB7080
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o967
_journal_paper_doi               10.1107/S1600536813013354
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H26 N2 O S'
_chemical_formula_moiety         'C25 H26 N2 O S'
_chemical_formula_sum            'C25 H26 N2 O S'
_chemical_formula_weight         402.54
_chemical_name_systematic
;
<i>N</i>-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide
;
_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                79.0080(10)
_cell_angle_beta                 80.6280(10)
_cell_angle_gamma                83.9360(10)
_cell_formula_units_Z            2
_cell_length_a                   8.00910(10)
_cell_length_b                   11.7289(2)
_cell_length_c                   11.8923(2)
_cell_measurement_reflns_used    7540
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.71
_cell_volume                     1078.79(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20294
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0256P)^2^+0.7158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3123
_reflns_number_total             3767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7080.cif
_cod_data_source_block           I
_cod_database_code               2237868
_cod_database_fobs_code          2237868