(2<i>E</i>)-2-(2,4-Dichlorophenylsulfonyl)-3-(4-methylanilino)-3-(methylsulfanyl)acrylonitrile
Capparelli, Mario V.; Barazarte, Arthur R.; Charris, Jaime E.; Acta Crystallographica Section E 64 (2008) o983–o984; doi:10.1107/S1600536808012531

data_2218308
_publ_section_title
(2<i>E</i>)-2-(2,4-Dichlorophenylsulfonyl)-3-(4-methylanilino)-3-(methylsulfanyl)acrylonitrile
_journal_coeditor_code           BG2185
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o983
_journal_page_last               o984
_journal_paper_doi               10.1107/S1600536808012531
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H14 Cl2 N2 O2 S2'
_chemical_formula_moiety         'C17 H14 Cl2 N2 O2 S2'
_chemical_formula_sum            'C17 H14 Cl2 N2 O2 S2'
_chemical_formula_weight         413.32
_chemical_melting_point_gt       455
_chemical_melting_point_lt       457
_chemical_name_systematic
;
(2E)-2-(2,4-Dichlorophenylsulfonyl)-3-(4-methylanilino)-3-
(methylsulfanyl)acrylonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.4440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3975(6)
_cell_length_b                   14.8147(8)
_cell_length_c                   11.7215(6)
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.3
_cell_volume                     1866.30(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.13
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12685
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3674
_reflns_number_total             4562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2185.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218308
_cod_database_fobs_code          2218308