Methyl 2,2-dimethoxy-5,5-bis(methylsulfanyl)-3-oxopent-4-enedithioate
Ghorbani, Mohammad Hassan; Acta Crystallographica Section E 68 (2012) o1133–; doi:10.1107/S1600536812011282

data_2234314
_publ_section_title
;
 Methyl 2,2-dimethoxy-5,5-bis(methylsulfanyl)-3-oxopent-4-enedithioate
;
_journal_coeditor_code           LH5419
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1133
_journal_paper_doi               10.1107/S1600536812011282
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H16 O3 S4'
_chemical_formula_moiety         'C10 H16 O3 S4'
_chemical_formula_sum            'C10 H16 O3 S4'
_chemical_formula_weight         312.47
_chemical_name_systematic
;
Methyl 2,2-dimethoxy-5,5-bis(methylsulfanyl)-3-oxopent-4-enedithioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.426(5)
_cell_angle_beta                 88.549(5)
_cell_angle_gamma                76.081(5)
_cell_formula_units_Z            2
_cell_length_a                   7.114(5)
_cell_length_b                   10.404(5)
_cell_length_c                   11.151(5)
_cell_measurement_reflns_used    6660
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      1.75
_cell_volume                     753.4(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS II Image Plate'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8030
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.354
_refine_ls_extinction_coef       0.098(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                2376
_reflns_number_total             4016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5419.cif
_cod_data_source_block           I
_cod_database_code               2234314
_cod_database_fobs_code          2234314