#------------------------------------------------------------------------------
#$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101282.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_2101282
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            'C8 H12 N2 O2'
_chemical_formula_weight         168.20
_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_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1070(10)
_cell_length_b                   9.8060(10)
_cell_length_c                   20.994(2)
_cell_volume                     844.4(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.76
_exptl_crystal_density_diffrn    1.323
_cod_data_source_file            na0060.cif
_cod_data_source_block           II
_cod_original_cell_volume        844.4(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2101282
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
O1 .0402(3) .37850(10) .18980(10)
O2 .4972(3) .2091(2) .01440(10)
N1 .0281(3) .14880(10) .17460(10)
N2 .2653(3) .29390(10) .10150(10)
C1 .1058(4) .2797(2) .15720(10)
C2 .3499(4) .1859(2) .06220(10)
C3 .2519(4) .0533(2) .08290(10)
C4 .0986(3) .0359(2) .13750(10)
C5 -.1271(4) .1334(2) .23600(10)
C6 .3511(6) .4320(2) .08270(10)
C7 -.0003(4) -.1006(2) .16210(10)
C8 .0633(5) -.2208(2) .11940(10)
H3 .298(5) -.024(2) .0580(10)
H51 -.157(9) .221(5) .254(2)
H52 -.334(5) .090(3) .2290(10)
H53 .008(6) .080(3) .2640(10)
H61 .282(9) .495(9) .113(3)
H62 .581(9) .439(9) .080(4)
H63 .247(9) .451(7) .042(2)
H71 -.228(5) -.098(3) .1680(10)
H72 .116(5) -.115(2) .2020(10)
H81 -.005(5) -.302(3) .1390(10)
H82 -.053(5) -.209(3) .0800(10)
H83 .291(6) -.226(3) .1130(10)