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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000288.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_2000288
loop_
_publ_author_name
'Kivek\"as, R.'
'Sundberg, M. R.'
'Ruiz, J.'
'Colacio, E.'
_publ_section_title
;
 6-Amino-1,3-dimethyl-5-(2-ethylphenylazonio)uracil bromide dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1512
_journal_page_last               1515
_journal_paper_doi               10.1107/S010827019001318X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         (C14H18N5O2)(Br)(2H2O)
_chemical_formula_sum            'C14 H22 Br N5 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'
_cell_angle_alpha                70.340(10)
_cell_angle_beta                 75.610(10)
_cell_angle_gamma                79.340(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1738(8)
_cell_length_b                   10.110(2)
_cell_length_c                   13.394(2)
_cell_volume                     880.6(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.73
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             416
_cod_data_source_file            ab0167.cif
_cod_data_source_block           ab0167a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C14 H22 N5 O4 Br1'
_cod_database_code               2000288
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
Br(1) .18467(7) .27024(5) .67235(4)
O(2) .2008(4) .9210(3) .3805(2)
O(4) .5300(4) .7986(3) .0849(2)
N(1) .2773(4) .6875(3) .4003(2)
N(3) .3553(5) .8618(3) .2303(2)
N(6) .3515(5) .4501(3) .4176(2)
N(7) .5345(4) .5070(3) .2104(2)
N(8) .6227(4) .5323(3) .1097(2)
C(1) .1781(6) .6577(5) .5145(3)
C(2) .2756(5) .8300(4) .3395(3)
C(3) .3489(7) 1.0122(5) .1674(4)
C(4) .4506(5) .7614(4) .1813(3)
C(5) .4497(5) .6171(4) .2456(3)
C(6) .3570(5) .5802(4) .3585(3)
C(9) .7172(5) .4211(4) .0679(3)
C(10) .8095(5) .4590(4) -.0422(3)
C(11) .9044(6) .3486(5) -.0813(3)
C(12) .9080(6) .2104(4) -.0172(3)
C(13) .8176(6) .1765(4) .0897(3)
C(14) .7207(5) .2819(4) .1320(3)
C(15) .8034(5) .6117(4) -.1107(3)
C(16) .9095(6) .6375(5) -.2286(3)
O(17) .4506(5) .1804(3) .3918(3)
O(18) .7839(6) -.0001(5) .4099(4)
H(61) .399(5) .376(4) .388(3)
H(62) .303(6) .414(4) .489(3)
H(81) .628(4) .623(3) .070(2)
H(151) .857(4) .665(3) -.084(2)
H(152) .661(4) .658(3) -.113(2)
H(161) 1.057(5) .608(4) -.237(3)
H(162) .850(6) .597(4) -.267(3)
H(163) .907(4) .743(3) -.263(2)
H(11) .966(5) .373(3) -.144(3)
H(12) .977(5) .141(4) -.047(3)
H(13) .804(5) .081(4) .133(3)
H(14) .665(5) .258(3) .201(2)
H(171) .3583 .1253 .4509
H(172) .5951 .1360 .3929
H(181) .8010 -.0761 .3691
H(182) .9333 .0000 .4035
H(101) .2361 .5747 .5607
H(301) .423(7) 1.023(5) .099(4)
H(102) .1821 .7401 .5391
H(103) .0404 .6452 .5204
H(302) .216(7) 1.057(5) .171(4)
H(303) .401(8) 1.063(6) .192(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053267