Heterocyclic tautomerism. VI. A redetermination and reassignment of the structure of 2-aminothiazol-4(5<i>H</i>)-one (pseudothiohydantoin)
Steel, Peter J.; Guard, James A. M.; Acta Crystallographica Section C 50 (1994) 1721–1723; doi:10.1107/S0108270194004750

data_2010147
_publ_section_title
;
 Heterocyclic tautomerism. VI. A redetermination and reassignment of
 the structure of 2-aminothiazol-4(5<i>H</i>)-one (pseudothiohydantoin)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1721
_journal_page_last               1723
_journal_paper_doi               10.1107/S0108270194004750
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C3 H4 N2 O S'
_chemical_formula_sum            'C3 H4 N2 O S'
_chemical_formula_weight         116.14
_chemical_melting_point          523.15
_chemical_name_common            Pseudothiohydantoin
_chemical_name_systematic        2-Aminothiazol-4-one
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.578(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9400(2)
_cell_length_b                   8.9766(4)
_cell_length_c                   13.0269(8)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     459.83(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      128(2)
_diffrn_measurement_device       'Siemens P4s four-circle diffractometer'
_diffrn_measurement_method       \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  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0089
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1396
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       needle
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         .386
_refine_diff_density_min         -.264
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.132
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_obs          0.0209
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(F~o~^2^)+(0.0220P)^2^ +0.2637P]
where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0549
_refine_ls_wR_factor_obs         0.0543
_reflns_number_observed          1157
_reflns_number_total             1231
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            as1121.cif
_cod_data_source_block           3ja6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '250 \%C' was changed to '523.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '250 \%C' was changed to '523.15' -
it was converted from degrees Celsius(C) to
Kelvins(K).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010147