(<i>Z</i>)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione
Ravi, A. J.; Vinayaka, A. C.; Roopashree, K. R.; Sadashiva, M. P.; Devarajegowda., H. C.; IUCrData 2 (2017) x162047–; doi:10.1107/S2414314616020472

data_1545040
_publ_section_title
;
 (<i>Z</i>)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione
;
_journal_coeditor_code           SU4115
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x162047
_journal_paper_doi               10.1107/S2414314616020472
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C17 H12 Cl2 O2 S'
_chemical_formula_moiety         'C17 H12 Cl2 O2 S'
_chemical_formula_sum            'C17 H12 Cl2 O2 S'
_chemical_formula_weight         351.23
_chemical_melting_point          378
_chemical_name_systematic
;
(<i>Z</i>)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3473(8)
_cell_length_b                   9.9623(4)
_cell_length_c                   18.5845(7)
_cell_measurement_reflns_used    2651
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.286
_cell_measurement_theta_min      5.095
_cell_volume                     3214.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13526
_diffrn_reflns_theta_full        64.286
_diffrn_reflns_theta_max         64.286
_diffrn_reflns_theta_min         5.095
_exptl_absorpt_coefficient_mu    4.877
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+3.2646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2512
_reflns_number_total             2651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4115sup1.cif
_cod_data_source_block           I
_cod_database_code               1545040
_cod_database_fobs_code          1545040
_shelx_hkl_checksum              46696
_shelx_res_checksum              21955