<i>N</i>-Benzyl-<i>N</i>-(4-methoxyphenyl)cyclohex-1-enecarbothioamide
Hosomi, Hiroyuki; Ohba, Shigeru; Aoyama, Hiromu; Acta Crystallographica Section C 56 (2000) e221–e221; doi:10.1107/S0108270100004467

data_2010936
_publ_section_title
;
 <i>N</i>-Benzyl-<i>N</i>-(4-methoxyphenyl)cyclohex-1-enecarbothioamide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e221
_journal_page_last               e221
_journal_paper_doi               10.1107/S0108270100004467
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H23 N1 O1 S1'
_chemical_formula_sum            'C21 H23 N O S'
_chemical_formula_weight         337.48
_chemical_name_systematic
;
Cyclohex-1-enecarbothioic acid benzyl-(4-methoxy-phenyl)-amide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.880(2)
_cell_length_b                   16.458(2)
_cell_length_c                   21.261(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248.0(10)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      28.5
_cell_volume                     3807.1(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .044
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4142
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  .598
_exptl_absorpt_correction_T_min  .566
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'(International Tables for X-ray Crystallography)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_size_rad          .25
_refine_diff_density_max         .31
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3630
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05P)^2^+2.0P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .168
_reflns_number_gt                2723
_reflns_number_total             3630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0251.cif
_cod_data_source_block           I
_cod_original_cell_volume        3807.1(8)
_cod_original_formula_sum        'C21 H23 N1 O1 S1'
_cod_database_code               2010936
_cod_database_fobs_code          2010936