#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000268.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_2000268
loop_
_publ_author_name
'Baggett, N.'
'Case, M. A.'
'Foulon, J.-D.'
'Gray, C. J.'
'Hamor, T. A.'
_publ_section_title
;
 The rearrangement of coumarin-4-acethydrazides. Structure of
 1-amino-4-(2-hydroxy-4-methoxyphenyl)-2,6(1H,3H)-pyridinedione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1670
_journal_page_last               1672
_journal_paper_doi               10.1107/S0108270190013890
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H12 N2 O4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                88.77(7)
_cell_angle_beta                 89.06(2)
_cell_angle_gamma                74.62(6)
_cell_formula_units_Z            2
_cell_length_a                   6.793(2)
_cell_length_b                   7.209(11)
_cell_length_c                   11.405(4)
_cell_volume                     538.4(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             260
_cod_data_source_file            mu0215.cif
_cod_data_source_block           mu0215a
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_cell_volume        538.35
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        C12H12N2O4
_cod_database_code               2000268
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .3605(9) .6665(8) .0818(4) .058
N(2) .4038(4) .6885(4) .2018(2) .086
O(1) .7319(4) .5289(4) .1709(2) .059
O(5) .0730(4) .8428(4) .2322(2) .045
O(7) .1837(4) .9264(4) .6188(2) .049
O(9) .6758(4) .8445(4) .9123(2) .046
C(1) .6005(6) .6119(5) .2394(3) .035
C(2) .6481(6) .6383(6) .3639(3) .032
C(3) .4778(5) .7381(5) .4426(3) .029
C(4) .2892(6) .7995(6) .3955(3) .036
C(5) .2455(6) .7799(5) .2735(3) .032
C(6) .5268(5) .7649(5) .5662(3) .027
C(7) .3816(5) .8585(5) .6510(3) .031
C(8) .4383(6) .8819(6) .7638(3) .035
C(9) .6387(6) .8124(5) .7984(3) .032
C(10) .7858(6) .7174(6) .7185(3) .037
C(11) .7271(5) .6967(5) .6055(3) .034
C(12) .8817(7) .7781(8) .9529(4) .050
H1(HA) .4476 .6873 .0536 ?
H(N1B) .2702 .7046 .0726 ?
H(C2A) .7711 .6989 .3594 ?
H(C2B) .7180 .5073 .3898 ?
H4 .1851 .8517 .4410 ?
H11 .8337 .6317 .5503 ?
H10 .9257 .6730 .7392 ?
H8 .3344 .9554 .8115 ?
H7 .1254 .9878 .6805 ?
H(MEA) .9322 .6357 -.0622 ?
H(MEB) .8662 .7999 .0393 ?
H(MEC) .9732 .8352 -.0909 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 129723593
