<i>N</i>-Hydroxy-4,5-dimethylthiazole-2(3<i>H</i>)-thione hemihydrate
Hartung, Jens; Daniel, Kristina; Gottwald, Thomas; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 61 (2005) o1741–o1743; doi:10.1107/S1600536805013851

data_2205905
_publ_section_title
;
 <i>N</i>-Hydroxy-4,5-dimethylthiazole-2(3<i>H</i>)-thione hemihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1741
_journal_page_last               o1743
_journal_paper_doi               10.1107/S1600536805013851
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C5 H7 N1 O1 S2 , 0.5H2 O'
_chemical_formula_moiety         'C5 H7 N1 O1 S2 , 0.5H2 O'
_chemical_formula_sum            'C5 H8 N O1.5 S2'
_chemical_formula_weight         170.24
_chemical_melting_point          361
_chemical_name_systematic
;
N-Hydroxy-4,5-dimethylthiazole-2(3H)-thione hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.5640(10)
_cell_length_b                   4.141(2)
_cell_length_c                   15.000(2)
_cell_measurement_reflns_used    1854
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      18.634
_cell_measurement_theta_min      2.854
_cell_volume                     1546.7(8)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2002)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics
'PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur with Sapphire CCD area-detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4701
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisRED (Oxford Diffraction, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.066P)^2^+1.7712P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1405
_reflns_number_total             1553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6486.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C5 H8 N1 O1.5 S2'
_cod_database_code               2205905
_cod_database_fobs_code          2205905