#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/17/2001718.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_2001718
loop_
_publ_author_name
'Portalone, G.'
'Cassetta, A.'
'Pagani Zecchini, G.'
'Torrini, I.'
_publ_section_title
;
 (3<i>R</i>,5<i>R</i>)-Tetrahydro-2<i>H</i>-1,4-thiazine-3,5-dicarboxylic
 acid monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              976
_journal_page_last               978
_journal_paper_doi               10.1107/S0108270192011181
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C6 H11 N O5 S'
_chemical_formula_weight         209.22
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.1040(10)
_cell_length_b                   8.933(3)
_cell_length_c                   16.062(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      55
_cell_measurement_theta_min      42
_cell_volume                     875.8(4)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2450
_diffrn_reflns_theta_max         69
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.20
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      1.586
_exptl_crystal_description       Tablets
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.1
_refine_ls_goodness_of_fit_obs   0.214
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     118
_refine_ls_number_reflns         940
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[2.592+F+0.031F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0690
_reflns_number_observed          940
_reflns_number_total             950
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            he1003.cif
_cod_data_source_block           he1003_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[2.592+F+0.031F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[2.592+F+0.031F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        875.84(2)
_cod_database_code               2001718
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .76827(18) .43809(11) .85525(6)
O(1) .1911(6) .4088(3) 1.03534(18)
O(2) .1193(6) .6498(3) 1.00879(18)
O(3) .2274(6) .5484(4) .73892(18)
O(4) .5302(5) .5968(4) .66478(16)
O(5) .9043(6) .4116(3) .64285(19)
N(4) .3835(6) .6691(3) .88055(19)
C(2) .5897(7) .4602(5) .9441(2)
C(3) .3645(7) .5166(4) .9191(2)
C(5) .5217(7) .6803(4) .8036(2)
C(6) .7556(7) .6322(5) .8227(2)
C(7) .2092(7) .5308(4) .9940(2)
C(8) .4131(7) .5997(4) .7304(2)
H(21) .6610 .5380 .9870
H(22) .5700 .3520 .9740
H(3) .2980 .4360 .8750
H(5) .5350 .7960 .7830
H(61) .8240 .7030 .8710
H(62) .8580 .6460 .7670
H(11) .1000 .4300 1.0900
H(41) .4500 .7300 .9100
H(42) .2500 .7100 .8700
H(15) .8000 .4900 .6500
H(25) 1.0200 .4500 .6700
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
C(6) S(1) C(2) 95.6(2) yes
S(1) C(2) C(3) 111.9(3) yes
C(2) C(3) N(4) 109.9(3) yes
C(3) N(4) C(5) 116.4(3) yes
N(4) C(5) C(6) 110.0(3) yes
C(5) C(6) S(1) 111.6(3) yes
C(2) C(3) C(7) 112.3(3) yes
N(4) C(3) C(7) 107.2(3) yes
C(3) C(7) O(1) 112.9(3) yes
C(3) C(7) O(2) 120.2(3) yes
O(1) C(7) O(2) 126.9(3) yes
C(6) C(5) C(8) 115.4(3) yes
N(4) C(5) C(8) 111.0(3) yes
C(5) C(8) O(3) 119.2(3) yes
C(5) C(8) O(4) 113.7(4) yes
O(3) C(8) O(4) 127.0(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(2) 1.807(4) yes
S(1) C(6) 1.813(4) yes
C(2) C(3) 1.518(6) yes
C(5) C(6) 1.522(6) yes
N(4) C(3) 1.501(5) yes
N(4) C(5) 1.500(4) yes
C(3) C(7) 1.536(5) yes
O(1) C(7) 1.281(5) yes
O(2) C(7) 1.219(5) yes
C(5) C(8) 1.531(5) yes
O(3) C(8) 1.230(5) yes
O(4) C(8) 1.273(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053923
