#------------------------------------------------------------------------------
#$Date: 2008-04-05 09:13:02 +0100 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101284.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_2101284
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            'C10 H16 N2 O2'
_chemical_formula_weight         196.25
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_cell_angle_beta                 100.53(4)
_cell_formula_units_Z            8
_cell_length_a                   9.441(6)
_cell_length_b                   12.086(4)
_cell_length_c                   18.751(7)
_cell_volume                     2103(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.239
_[local]_cod_data_source_file    na0060.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1A .7007(3) .0327(2) .9661(2)
O2A .5881(3) .3692(2) .8639(2)
N1A .5208(3) .0419(2) .8668(2)
N2A .6434(3) .2012(3) .9159(2)
C1A .6261(4) .0862(3) .9183(2)
C2A .5646(4) .2685(3) .8627(2)
C3A .4571(4) .2141(3) .8113(2)
C4A .4351(4) .1035(3) .8137(2)
C5A .5020(5) -.0814(3) .8720(2)
C6A .7512(5) .2528(3) .9724(2)
C7A .3226(4) .0433(3) .7626(2)
C8A .2315(4) .1120(3) .7040(2)
C9A .1142(4) .0412(3) .6585(2)
C10A .0173(4) .1051(4) .5988(2)
O1B -.2186(3) -.0834(2) .7710(2)
O2B -.2192(3) .2765(2) .7008(2)
N1B -.0606(3) .0342(2) .8386(2)
N2B -.2237(3) .0971(3) .7372(2)
C1B -.1708(4) .0107(3) .7814(2)
C2B -.1686(4) .2058(3) .7449(2)
C3B -.0551(4) .2209(3) .8051(2)
C4B -.0020(4) .1398(3) .8500(2)
C5B -.0070(5) -.0613(3) .8861(2)
C6B -.3401(4) .0750(4) .6749(2)
C7B .1190(4) .1543(3) .9126(2)
C8B .1786(4) .2712(3) .9240(2)
C9B .3003(4) .2764(3) .9888(2)
C10B .3630(5) .3930(4) 1.0035(2)
H3A .393 .256 .776
H51A .567 -.107 .914
H52A .406 -.098 .877
H53A .523 -.117 .830
H61A .751 .331 .966
H62A .732 .235 1.019
H63A .843 .224 .968
H71A .264 .008 .792
H72A .368 -.012 .738
H81A .288 .147 .673
H82A .185 .167 .728
H91A .056 .009 .689
H92A .161 -.016 .636
H101A -.051 .056 .572
H102A -.032 .162 .620
H103A .074 .138 .567
H3B -.013 .292 .812
H51B -.060 -.127 .870
H52B .092 -.073 .884
H53B -.017 -.044 .935
H61B -.364 .142 .648
H62B -.315 .019 .644
H63B -.421 .051 .694
H71B .197 .107 .907
H72B .082 .133 .954
H81B .105 .319 .935
H82B .209 .297 .881
H91B .374 .229 .978
H92B .270 .251 1.032
H101B .442 .393 1.043
H102B .394 .419 .961
H103B .290 .441 1.014