#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007045
loop_
_publ_author_name
'Casas, Jos\'e S.'
'Casti\~neiras, Alfonso'
'Couce, Delfina'
'Play\'a, Nuria'
'Sordo, Jos\'e'
'Varela, Jos\'e M.'
_publ_section_title
;
 1-Acetyl-2-thiohydantoin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              427
_journal_page_last               428
_journal_paper_doi               10.1107/S0108270197014960
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C5 H6 N2 O2 S'
_chemical_formula_sum            'C5 H6 N2 O2 S'
_chemical_formula_weight         158.18
_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                 93.434(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2968(11)
_cell_length_b                   7.7364(11)
_cell_length_c                   10.6066(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.41
_cell_measurement_theta_min      9.07
_cell_volume                     679.59(16)
_computing_cell_refinement       'CAD-4 EXPRESS Software'
_computing_data_collection       'CAD-4 EXPRESS Software (Enraf-Nonius, 1995)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius MACH3'
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1458
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.230
_refine_ls_extinction_coef       0.035(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.2702P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.115
_refine_ls_wR_factor_obs         .102
_reflns_number_observed          1026
_reflns_number_total             1384
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1500.cif
_cod_data_source_block           96vr05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.2702P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.2702P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        679.6(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S .0409(4) .0296(4) .0554(4) .0115(3) -.0015(3) .0023(3)
O3 .0321(10) .0385(10) .0694(13) .0069(7) -.0116(9) -.0011(9)
O4 .0418(10) .0330(10) .0760(14) -.0011(8) -.0045(9) -.0128(9)
N1 .0250(9) .0260(10) .0445(12) .0034(7) -.0003(8) -.0003(8)
N2 .0318(11) .0255(10) .0502(13) .0016(8) -.0041(9) -.0028(9)
C1 .0272(10) .0317(12) .0310(11) .0032(9) .0051(9) .0007(10)
C2 .0273(12) .0279(12) .053(2) .0044(9) -.0004(11) .0006(12)
C3 .0313(12) .0273(12) .0429(14) .0037(9) .0012(10) .0012(10)
C4 .0307(12) .0341(13) .0436(13) -.0013(10) .0005(10) -.0056(11)
C5 .0325(14) .045(2) .069(2) .0043(12) -.0095(14) -.009(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S .30042(8) .11202(8) .11443(7) .0421(3) Uani d . 1 . S
O3 .7755(2) -.2338(2) .2534(2) .0472(5) Uani d . 1 . O
O4 .2526(2) -.4723(2) .0467(2) .0506(5) Uani d . 1 . O
N1 .3804(2) -.2330(2) .1167(2) .0319(5) Uani d . 1 . N
N2 .5617(2) -.0543(3) .2021(2) .0361(5) Uani d . 1 . N
C1 .4089(3) -.0620(3) .1432(2) .0298(5) Uani d . 1 . C
C2 .5223(3) -.3395(3) .1526(3) .0361(6) Uani d . 1 . C
C3 .6385(3) -.2098(3) .2093(2) .0339(5) Uani d . 1 . C
C4 .2416(3) -.3188(3) .0656(2) .0362(6) Uani d . 1 . C
C5 .0878(3) -.2227(4) .0410(4) .0493(8) Uani d . 1 . C
H2 .602(4) .032(5) .222(3) .048(9) Uiso d . 1 . H
H21 .567(4) -.385(4) .085(3) .042(8) Uiso d . 1 . H
H22 .502(4) -.428(4) .212(3) .052(8) Uiso d . 1 . H
H51 .013(5) -.297(5) .004(4) .074(11) Uiso d . 1 . H
H52 .111(5) -.137(5) -.020(4) .078(12) Uiso d . 1 . H
H53 .049(4) -.173(4) .114(3) .055(9) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C4 131.4(2) y
C1 N1 C2 111.3(2) y
C4 N1 C2 117.4(2) y
C3 N2 C1 113.6(2) y
C3 N2 H2 124.(2) ?
C1 N2 H2 122.(2) ?
N1 C1 N2 106.1(2) y
N1 C1 S 132.0(2) y
N2 C1 S 121.9(2) y
N1 C2 C3 102.5(2) y
N1 C2 H21 111.8(18) ?
C3 C2 H21 107.3(18) ?
N1 C2 H22 113.7(18) ?
C3 C2 H22 110.4(19) ?
H21 C2 H22 111.(3) ?
O3 C3 N2 125.4(2) y
O3 C3 C2 128.2(2) y
N2 C3 C2 106.4(2) y
O4 C4 N1 117.3(2) y
O4 C4 C5 122.3(2) y
N1 C4 C5 120.3(2) y
C4 C5 H51 108.(3) ?
C4 C5 H52 105.(2) ?
H51 C5 H52 108.(3) ?
C4 C5 H53 113.4(19) ?
H51 C5 H53 111.(3) ?
H52 C5 H53 111.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S C1 . 1.638(2) y
O3 C3 . 1.218(3) y
O4 C4 . 1.208(3) y
N1 C1 . 1.370(3) y
N1 C4 . 1.409(3) y
N1 C2 . 1.469(3) y
N2 C3 . 1.362(3) y
N2 C1 . 1.381(3) y
N2 H2 . .77(3) ?
C2 C3 . 1.492(3) y
C2 H21 . .90(3) ?
C2 H22 . .95(3) ?
C4 C5 . 1.486(4) y
C5 H51 . .92(4) ?
C5 H52 . .95(4) ?
C5 H53 . .94(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4 N1 C1 N2 174.9(2)
C2 N1 C1 N2 -3.4(3)
C4 N1 C1 S -6.6(4)
C2 N1 C1 S 175.0(2)
C3 N2 C1 N1 3.4(3)
C3 N2 C1 S -175.2(2)
C1 N1 C2 C3 2.2(3)
C4 N1 C2 C3 -176.4(2)
C1 N2 C3 O3 177.6(2)
C1 N2 C3 C2 -2.0(3)
N1 C2 C3 O3 -179.7(3)
N1 C2 C3 N2 -0.1(3)
C1 N1 C4 O4 176.7(2)
C2 N1 C4 O4 -5.1(4)
C1 N1 C4 C5 -5.3(4)
C2 N1 C4 C5 172.9(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 596365
2 PubChem 684551
