(1<i>R</i>,3<i>S</i>)-<i>N</i>-Benzhydryl-2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carbothioamide
Naicker, Tricia; Govender, Thavendran; Kruger, Hendrick. G.; Maguire, Glenn E. M.; Acta Crystallographica Section E 67 (2011) o3441–; doi:10.1107/S1600536811049324

data_2232761
_publ_section_title
;
 (1<i>R</i>,3<i>S</i>)-<i>N</i>-Benzhydryl-2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carbothioamide
;
_journal_coeditor_code           HG5134
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3441
_journal_paper_doi               10.1107/S1600536811049324
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C38 H36 N2 O2 S'
_chemical_formula_moiety         'C38 H36 N2 O2 S'
_chemical_formula_sum            'C38 H36 N2 O2 S'
_chemical_formula_weight         584.75
_chemical_melting_point          458
_chemical_name_systematic
;
(1<i>R</i>,3<i>S</i>)-<i>N</i>-Benzhydryl-2-benzyl-6,7-dimethoxy-1-phenyl-
1,2,3,4-tetrahydroisoquinoline-3-carbothioamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.04630(10)
_cell_length_b                   17.6687(2)
_cell_length_c                   19.6178(2)
_cell_measurement_reflns_used    7464
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.37
_cell_volume                     3135.64(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'OLEX2 (Dolomov <i>et al.</i>, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1.2\% \f scans 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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7464
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.254
_refine_ls_abs_structure_details 'Flack (1983), <b>3271 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0573P)^2^+0.1291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6545
_reflns_number_total             7464
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5134.cif
_cod_data_source_block           I
_cod_database_code               2232761
_cod_database_fobs_code          2232761