<i>rac</i>-5-(1-Methylethyl)-2-sulfanylideneimidazolidin-4-one
de Castro, Rosane; Macedo, Jr, Fernando C.; Brito, Tiago O.; Fátima, Angelo de; Sabino, José R.; Acta Crystallographica Section E 69 (2013) o643–; doi:10.1107/S1600536813008337

data_2237790
_publ_section_title
;
 <i>rac</i>-5-(1-Methylethyl)-2-sulfanylideneimidazolidin-4-one
;
_journal_coeditor_code           CV5395
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o643
_journal_paper_doi               10.1107/S1600536813008337
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H10 N2 O S'
_chemical_formula_moiety         'C6 H10 N2 O S'
_chemical_formula_sum            'C6 H10 N2 O S'
_chemical_formula_weight         158.23
_chemical_name_systematic
;
<i>rac</i>-5-(1-Methylethyl)-2-sulfanylideneimidazolidin-4-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.5130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.71610(10)
_cell_length_b                   17.4091(4)
_cell_length_c                   8.2505(2)
_cell_measurement_reflns_used    637
_cell_measurement_temperature    308(2)
_cell_measurement_theta_max      60.80
_cell_measurement_theta_min      7.041
_cell_volume                     798.30(3)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18741
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         34.26
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.34
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.0869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                2544
_reflns_number_total             3064
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cv5395.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237790
_cod_database_fobs_code          2237790