#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H12 N2 O2'
_chemical_formula_weight         168.20
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_cell_angle_beta                 92.970(10)
_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(4)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.76
_exptl_crystal_density_diffrn    1.323
_[local]_cod_data_source_file    na0060.cif
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)