1-Acetyl-5-isobutyl-2-sulfanylideneimidazolidin-4-one
Li, Kaozhen; Feng, Qiu; Lu, Ze-Hua; Acta Crystallographica Section E 66 (2010) o2655–; doi:10.1107/S1600536810037256

data_2227669
_publ_section_title
;
 1-Acetyl-5-isobutyl-2-sulfanylideneimidazolidin-4-one
;
_journal_coeditor_code           IS2592
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2655
_journal_paper_doi               10.1107/S1600536810037256
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H14 N2 O2 S'
_chemical_formula_moiety         'C9 H14 N2 O2 S'
_chemical_formula_sum            'C9 H14 N2 O2 S'
_chemical_formula_weight         214.28
_chemical_name_systematic
;
1-Acetyl-5-isobutyl-2-sulfanylideneimidazolidin-4-one
;
_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                101.231(2)
_cell_angle_beta                 93.9650(10)
_cell_angle_gamma                90.4910(10)
_cell_formula_units_Z            4
_cell_length_a                   7.1856(8)
_cell_length_b                   9.7567(11)
_cell_length_c                   16.4226(15)
_cell_measurement_reflns_used    1409
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.488
_cell_measurement_theta_min      2.536
_cell_volume                     1126.3(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5877
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0539P)^2^+0.2948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                2199
_reflns_number_total             3916
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2592.cif
_cod_data_source_block           I
_cod_database_code               2227669
_cod_database_fobs_code          2227669