<i>N</i>-Isopropyl-<i>N</i>-[(<i>E</i>)-2-phenylpropenyl]thiobenzamide and <i>N</i>-isopropyl-3-methoxy-<i>N</i>-[(<i>E</i>)-2-phenylpropenyl]thiobenzamide
Hosomi, Hiroyuki; Ohba, Shigeru; Aoyama, Hiromu; Acta Crystallographica Section C 56 (2000) e152–e153; doi:10.1107/S0108270100004030

data_2010867
_publ_section_title
;<i>N</i>-Isopropyl-<i>N</i>-[(<i>E</i>)-2-phenylpropenyl]thiobenzamide and
 <i>N</i>-isopropyl-3-methoxy-<i>N</i>-[(<i>E</i>)-2-phenylpropenyl]thiobenzamide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e152
_journal_page_last               e153
_journal_paper_doi               10.1107/S0108270100004030
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C20 H23 N1 O1 S1'
_chemical_formula_sum            'C20 H23 N O S'
_chemical_formula_weight         325.47
_chemical_name_systematic
;
N-Isopropyl-3-methoxy-N-{(E)-2-phenyl-propenyl}-thiobenzamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4830(10)
_cell_length_b                   9.1110(10)
_cell_length_c                   21.611(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248.0(10)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      27.3
_cell_volume                     3698.6(6)
_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  .028
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4076
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  .689
_exptl_absorpt_correction_T_min  .546
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .24
_refine_diff_density_min         -.21
_refine_ls_extinction_coef       .00076(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3539
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0496P)^2^+2.4391P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .101
_reflns_number_gt                3121
_reflns_number_total             3539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0252.cif
_cod_data_source_block           II
_cod_original_cell_volume        3698.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H23 N1 O1 S1'
_cod_database_code               2010867
_cod_database_fobs_code          2010867