(<i>Z</i>)-2-Methylsulfanyl-1,4-di-<i>p</i>-tolylbut-2-ene-1,4-dione
Gao, Meng; Chen, Ai-Hua; Cao, Li-Ping; Wang, Yu-Zhou; Acta Crystallographica Section E 63 (2007) o792–o793; doi:10.1107/S1600536807001717

data_2212326
_publ_section_title
;
 (<i>Z</i>)-2-Methylsulfanyl-1,4-di-<i>p</i>-tolylbut-2-ene-1,4-dione
;
_journal_coeditor_code           OM2088
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o792
_journal_page_last               o793
_journal_paper_doi               10.1107/S1600536807001717
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H18 O2 S'
_chemical_formula_moiety         'C19 H18 O2 S'
_chemical_formula_sum            'C19 H18 O2 S'
_chemical_formula_weight         310.39
_chemical_name_systematic
;
(Z)-2-Methylsulfanyl-1,4-di-p-tolylbut-2-ene-1,4-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7812(6)
_cell_length_b                   7.5573(8)
_cell_length_c                   37.412(4)
_cell_measurement_reflns_used    2421
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      2.75
_cell_volume                     1634.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            12645
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details 'Flack (1983), 1287 Friedel pairs???'
_refine_ls_abs_structure_Flack   0.07(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.2905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2450
_reflns_number_total             3199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2088.cif
_cod_data_source_block           I
_cod_database_code               2212326
_cod_database_fobs_code          2212326