A New Polymorph of 2-Thiohydantoin
OGAWA, Toshiakzu; OKUMURA, Hisako; HONDA, Mitsunori; SUDA, Mitsuhiro; FUJINAMI, Shuhei; KUWAE, Akio; HANAI, Kazuhiko; KUNIMOTO, Ko-Ki; X-ray Structure Analysis Online 25 (2009) 91–; doi:10.2116/xraystruct.25.91

data_1551803
_publ_section_title
;
 A New Polymorph of 2-Thiohydantoin
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              91
_journal_paper_doi               10.2116/xraystruct.25.91
_journal_volume                  25
_journal_year                    2009
_chemical_formula_moiety         'C3 H4 N2 O S '
_chemical_formula_sum            'C3 H4 N2 O S'
_chemical_formula_weight         116.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.148(4)
_cell_angle_beta                 100.814(4)
_cell_angle_gamma                96.831(4)
_cell_formula_units_Z            2
_cell_length_a                   4.0520(9)
_cell_length_b                   6.550(1)
_cell_length_c                   9.170(2)
_cell_measurement_reflns_used    1080
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.5
_cell_volume                     232.39(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 14.46
_diffrn_measured_fraction_theta_full 0.7942
_diffrn_measured_fraction_theta_max 0.7942
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2567
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.544
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1092
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                977
_reflns_number_total             1092
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            25_91_1.cif
_cod_data_source_block           '_kuni7'
_cod_original_cell_volume        232.41(9)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C3 H4 N2 O S '
_cod_database_code               1551803