(<i>Z</i>)-3-(1<i>H</i>-Indol-3-yl)-2-(3-thienyl)acrylonitrile and (<i>Z</i>)-3-[1-(4-<i>tert</i>-butylbenzyl)-1<i>H</i>-indol-3-yl]-2-(3-thienyl)acrylonitrile
Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section C 61 (2005) o78–o80; doi:10.1107/S0108270104032925

data_2014727
_publ_section_title
;(<i>Z</i>)-3-(1<i>H</i>-Indol-3-yl)-2-(3-thienyl)acrylonitrile and
 (<i>Z</i>)-3-[1-(4-<i>tert</i>-butylbenzyl)-1<i>H</i>-indol-3-yl]-2-(3-thienyl)acrylonitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o78
_journal_page_last               o80
_journal_paper_doi               10.1107/S0108270104032925
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H24 N2 S'
_chemical_formula_moiety         'C26 H24 N2 S'
_chemical_formula_sum            'C26 H24 N2 S'
_chemical_formula_weight         396.53
_chemical_name_systematic
;
(Z)-3-[1-(4-tert-Butylbenzyl)-1H-indol-3-yl]-2-(3-thienyl)acrylonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 102.7970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.4535(4)
_cell_length_b                   6.21520(10)
_cell_length_c                   28.1787(4)
_cell_measurement_reflns_used    6982
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.10
_cell_measurement_theta_min      1.00
_cell_volume                     4347.10(12)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1995)'
_computing_publication_material
;
SHELX97 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 .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15461
_diffrn_reflns_theta_full        68.08
_diffrn_reflns_theta_max         68.08
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker--Nonius, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         .308
_refine_diff_density_min         -.321
_refine_ls_extinction_coef       0.00033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0599P)^2^+3.3516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                3478
_reflns_number_total             3907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1789.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014727
_cod_database_fobs_code          2014727