#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000269.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_2000269
loop_
_publ_author_name
'G\/l\'owka, M. L.'
_publ_section_title
;
 Structure of the 4-oxo-2-butenoic acid alkyl ester moiety. III.
 Structures of diethyl
 <i>N</i>,<i>N</i>'-(ethylenediamino)bis(4-oxo-2-butenoate) and propyl
 4-oxo-4-ureido-2-butenoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1680
_journal_page_last               1683
_journal_paper_doi               10.1107/S0108270190013932
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C14 H20 N2 O6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 99.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3480(10)
_cell_length_b                   4.8540(10)
_cell_length_c                   14.6290(10)
_cell_volume                     793.89(19)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             332
_cod_data_source_file            mu0218.cif
_cod_data_source_block           mu0218a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        793.9
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C14H20N2O6
_cod_database_code               2000269
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .0425(3) .1488(6) .1184(2)
C(1) -.0341(3) .0427(8) .0372(2)
C(2) .1009(3) -.0184(7) .1844(2)
O(2) .0935(2) -.2699(5) .1786(2)
C(3) .1751(3) .1276(7) .2629(2)
C(4) .2343(3) .0020(7) .3365(2)
C(5) .3021(3) .1658(8) .4128(2)
O(5) .3365(3) .3962(5) .4056(2)
O(6) .3209(2) .0242(6) .4919(2)
C(7) .3838(4) .1712(9) .5736(3)
C(8) .4013(4) -.0277(11) .6523(3)
H(1) .048(3) .307(6) .128(2)
H(11) -.094(3) .176(7) .014(2)
H(12) -.079(3) -.113(7) .052(2)
H(3) .173(2) .308(6) .259(2)
H(4) .228(3) -.184(6) .344(2)
H(71) .336(3) .329(8) .585(3)
H(72) .457(3) .241(6) .555(2)
H(81) .442(4) .080(9) .710(3)
H(82) .450(4) -.171(9) .640(3)
H(83) .315(4) -.111(11) .662(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053258
