5-Isopropyl-5-methyl-2-sulfanylideneimidazolidin-4-one
Ichitani, Masaki; Kitoh, Soh-ichi; Fujinami, Shuhei; Suda, Mitsuhiro; Honda, Mitsunori; Kunimoto, Ko-Ki; Acta Crystallographica Section E 69 (2013) o953–; doi:10.1107/S1600536813013639

data_2237913
_publ_section_title
;
 5-Isopropyl-5-methyl-2-sulfanylideneimidazolidin-4-one
;
_journal_coeditor_code           IS5273
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o953
_journal_paper_doi               10.1107/S1600536813013639
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H12 N2 O S'
_chemical_formula_moiety         'C7 H12 N2 O S'
_chemical_formula_sum            'C7 H12 N2 O S'
_chemical_formula_weight         172.26
_chemical_name_systematic
;
5-Isopropyl-5-methyl-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
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.855(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.8317(5)
_cell_length_b                   9.2114(8)
_cell_length_c                   16.8967(16)
_cell_measurement_reflns_used    2692
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.51
_cell_volume                     902.92(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2006)'
_computing_data_collection       'CrystalClear (Rigaku, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku, 2006)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and <i>Mercury</i> (Macrae <i>et
al.</i>, 2006)
;
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR2008 in <i>Il Milione</i> (Burla <i>et al.</i>, 2007)
;
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9484
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0462P)^2^+1.0263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                1660
_reflns_number_total             2051
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5273.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237913
_cod_database_fobs_code          2237913