Crystal structure of 2-(4-chloro-phen-yl)-3-(4-meth-oxy-phen-yl)-3-(methyl-sulfanyl)-acrylo-nitrile.
Kumar, Shamantha; Hosamani, Amar A.; Vinayaka, A. C.; Sadashiva, M. P.; Doreswamy, B. H.; Acta crystallographica. Section E, Structure reports online 70 (2014) o1155–; doi:10.1107/S1600536814021576

data_2311251
_publ_section_title
;
 Crystal structure of
 2-(4-chloro-phen-yl)-3-(4-meth-oxy-phen-yl)-3-(methyl-sulfanyl)-acrylo-nitrile.
;
_journal_coeditor_code           SU2787
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1155
_journal_paper_doi               10.1107/S1600536814021576
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H14 Cl N O S'
_chemical_formula_moiety         'C17 H14 Cl N O S'
_chemical_formula_sum            'C17 H14 Cl N O S'
_chemical_formula_weight         315.81
_chemical_name_systematic
;
2-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3-(methylsulfanyl)acrylonitrile
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.598(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3060(4)
_cell_length_b                   10.5048(6)
_cell_length_c                   17.9795(9)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.49
_cell_volume                     1542.00(14)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6889
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0450P)^2^+0.3209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2807
_reflns_number_total             3537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2787sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311251