(4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-4,5-bis(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolane
Marshall, Colin; Harrison, William T. A.; Acta Crystallographica Section E 64 (2008) o58–o58; doi:10.1107/S1600536807055948

data_2216901
_publ_section_title
(4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-4,5-bis(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolane
_journal_coeditor_code           BI2249
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o58
_journal_page_last               o58
_journal_paper_doi               10.1107/S1600536807055948
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H22 N4 O2 S2'
_chemical_formula_moiety         'C15 H22 N4 O2 S2'
_chemical_formula_sum            'C15 H22 N4 O2 S2'
_chemical_formula_weight         354.49
_chemical_name_systematic
;
(4<i>S</i>,5<i>S</i>)-2,2-Dimethyl-4,5-bis(3-methyl-2-thioxo-2,3-dihydro-1H-\
imidazol-1-ylmethyl)-1,3-dioxolane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.462(2)
_cell_length_b                   8.6043(17)
_cell_length_c                   20.249(4)
_cell_measurement_reflns_used    9330
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1774.7(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
HKL DENZO (Otwinowski & Minor 1997), HKL SCALEPACK (Otwinowski & Minor
1997)
and SORTAV (Blessing 1995)
;
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13494
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.427
_refine_ls_abs_structure_details 'Flack (1983), with 2303 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                6047
_reflns_number_total             6651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2249.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2216901
_cod_database_fobs_code          2216901