(4<i>R</i>,5<i>R</i>)-2,2-Dimethyl-4,5-bis[2-(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazol-2-yl)ethyl]-1,3-dioxolane
Marshall, Colin; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) o4878–o4878; doi:10.1107/S160053680706148X

data_2216779
_publ_section_title
(4<i>R</i>,5<i>R</i>)-2,2-Dimethyl-4,5-bis[2-(3-methyl-2-thioxo-2,3-dihydro-1<i>H</i>-imidazol-2-yl)ethyl]-1,3-dioxolane
_journal_coeditor_code           SJ2406
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4878
_journal_page_last               o4878
_journal_paper_doi               10.1107/S160053680706148X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H26 N4 O2 S2'
_chemical_formula_moiety         'C17 H26 N4 O2 S2'
_chemical_formula_sum            'C17 H26 N4 O2 S2'
_chemical_formula_weight         382.54
_chemical_name_systematic
;
(4R,5R)-2,2-Dimethyl-4,5-bis[2-(3-methyl-2-thioxo-2,3-dihydro-1H-
imidazol-2-yl)ethyl]-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                 93.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.827(5)
_cell_length_b                   20.732(9)
_cell_length_c                   14.071(8)
_cell_measurement_reflns_used    10746
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1987(2)
_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    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.1305
_diffrn_reflns_av_sigmaI/netI    0.2111
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21365
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.381
_refine_ls_abs_structure_details 'Flack (1983), with 3717 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.0968
_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^)+(0.1095P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                4275
_reflns_number_total             8499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2406.cif
_cod_data_source_block           I
_cod_original_cell_volume        1988(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2216779
_cod_database_fobs_code          2216779