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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/04/2000483.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_2000483
loop_
_publ_author_name
'Ng, S. W.'
_publ_section_title
;
 Structure of 2-[1-(2-carboxyethyl)ethylidene]hydrazinecarbothioamide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2057
_journal_page_last               2058
_journal_paper_doi               10.1107/S0108270192002592
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C6 H11 N3 O2 S'
_chemical_formula_weight         189.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.652(2)
_cell_length_b                   10.3980(10)
_cell_length_c                   11.135(2)
_cell_volume                     879.7(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.18
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             400
_cod_data_source_file            as0572.cif
_cod_data_source_block           as0572a
_cod_original_formula_sum        'C6 H11 N3 O2 S1'
_cod_database_code               2000483
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S .1269(2) .2019(2) .12340(10)
O1 .6948(6) .4927(5) .4250(4)
O2 .9240(6) .3854(4) .3748(4)
N1 .2863(6) .3845(5) .2601(4)
N2 .4310(6) .3181(5) .1027(4)
N3 .5636(6) .4026(5) .1448(4)
C1 .8186(8) .4710(6) .3552(5)
C2 .8153(8) .5643(6) .2530(6)
C3 .8390(8) .5024(6) .1325(5)
C4 .6925(7) .4129(5) .0833(5)
C5 .7147(8) .3431(6) -.0301(5)
C6 .2920(7) .3078(5) .1660(5)
H1 .696(8) .431(6) .481(6)
H2 .715(8) .620(6) .250(6)
H3 .900(8) .623(6) .273(5)
H4 .927(8) .447(6) .138(6)
H5 .859(8) .571(6) .075(5)
H6 .616(8) .345(6) -.088(5)
H7 .746(8) .262(6) -.008(6)
H8 .801(8) .380(6) -.070(6)
H9 .433(8) .270(6) .042(6)
H10 .196(8) .379(6) .301(5)
H11 .369(8) .444(6) .275(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N3 N2 C6 117.8(5)
N2 N3 C4 117.2(5)
O1 C1 O2 122.3(6)
O1 C1 C2 113.0(6)
O2 C1 C2 124.7(6)
C1 C2 C3 113.9(5)
C2 C3 C4 114.8(5)
N3 C4 C3 116.6(5)
N3 C4 C5 126.3(6)
C3 C4 C5 117.1(5)
S C6 N1 121.2(4)
S C6 N2 120.8(5)
N1 C6 N2 117.9(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S C6 1.700(6)
O1 C1 1.314(8)
O2 C1 1.203(7)
N1 C6 1.322(8)
N2 N3 1.382(7)
N2 C6 1.348(7)
N3 C4 1.270(7)
C1 C2 1.492(9)
C2 C3 1.518(9)
C3 C4 1.509(8)
C4 C5 1.484(9)
