(<i>E</i>)-3-(Benzo[<i>b</i>]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile and (<i>Z</i>)-3-(benzo[<i>b</i>]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile
Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section C 63 (2007) o743–o745; doi:10.1107/S0108270107054959

data_2016334
_publ_section_title
;(<i>E</i>)-3-(Benzo[<i>b</i>]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile
 and
 (<i>Z</i>)-3-(benzo[<i>b</i>]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile
;
_journal_coeditor_code           HJ3056
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o743
_journal_page_last               o745
_journal_paper_doi               10.1107/S0108270107054959
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H17 N O3 S'
_chemical_formula_moiety         'C20 H17 N O3 S'
_chemical_formula_sum            'C20 H17 N O3 S'
_chemical_formula_weight         351.41
_chemical_name_systematic
;
(<i>E</i>)-3-(Benzo[<i>b</i>]thiophen-2-yl)-2-(3,4,5-
trimethoxyphenyl)acrylonitrile
;
_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                 110.3689(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.41360(10)
_cell_length_b                   23.4782(3)
_cell_length_c                   10.3932(2)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1695.90(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1995)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and local procedures'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7649
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Scalepack; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                2800
_reflns_number_total             3894
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hj3056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               2016334
_cod_database_fobs_code          2016334