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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/12/2101281.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_2101281
loop_
_publ_author_name
'Suwinska, K.'
_publ_section_title
;
 Structure and thermochemical properties of some alkyluracils
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              248
_journal_page_last               254
_journal_paper_doi               10.1107/S0108768194008529
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H10 N2 O2'
_chemical_formula_weight         154.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.98(3)
_cell_angle_beta                 63.40(3)
_cell_angle_gamma                82.09(3)
_cell_formula_units_Z            2
_cell_length_a                   7.242(2)
_cell_length_b                   7.991(3)
_cell_length_c                   8.380(3)
_cell_volume                     381.2(3)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.79
_exptl_crystal_density_diffrn    1.343
_cod_data_source_file            na0060.cif
_cod_data_source_block           I
_cod_original_cell_volume        381.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2101281
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
O1 .3580(2) .05168(2) .70213(2)
O2 .0008(3) .4079(2) .3455(2)
N1 .0331(2) -.0618(2) .8070(2)
N2 .1799(2) .2322(2) .5252(2)
C1 .1983(3) .0735(3) .6788(3)
C2 .0004(3) .2654(3) .4923(3)
C3 -.1656(3) .1219(3) .6361(3)
C4 -.1508(3) -.0359(3) .7881(3)
C5 .0602(3) -.2391(3) .9629(3)
C6 .3569(4) .3768(3) .3901(3)
C7 -.3254(3) -.1861(3) .9381(3)
H3 -.285 .134 .620
H51 -.061 -.269 1.066
H52 .122 -.211 1.016
H53 .105 -.317 .907
H61 .338 .466 .297
H62 .364 .436 .467
H63 .455 .328 .316
H71 -.443 -.161 .909
H72 -.284 -.298 .922
H73 -.373 -.1867 1.070
