#------------------------------------------------------------------------------
#$Date: 2018-06-07 07:44:05 +0300 (Thu, 07 Jun 2018) $
#$Revision: 208160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/00/4100079.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_4100079
loop_
_publ_author_name
'Hulme, Ashley T.'
'Tocher, Derek A.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044336a
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 F N2 O2'
_chemical_formula_sum            'C4 H3 F N2 O2'
_chemical_formula_weight         130.08
_chemical_name_systematic        5-fluorouracil
_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                99.119(2)
_cell_angle_beta                 100.021(3)
_cell_angle_gamma                90.017(2)
_cell_formula_units_Z            8
_cell_length_a                   8.6329(12)
_cell_length_b                   9.1560(13)
_cell_length_c                   12.5796(18)
_cell_measurement_temperature    150(2)
_cell_volume                     966.4(2)
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
;
_cod_database_code               4100079
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F39 F 0.18915(14) 0.98765(13) 0.93615(9) 0.0281(3) Uani 1 1 d . . .
O38 O 0.28759(16) 0.92851(15) 0.73759(11) 0.0228(3) Uani 1 1 d . . .
O37 O -0.02748(16) 1.28409(15) 0.60987(11) 0.0241(3) Uani 1 1 d . . .
N33 N 0.12953(19) 1.10691(18) 0.67556(13) 0.0185(3) Uani 1 1 d . . .
H33 H 0.153(3) 1.084(3) 0.616(2) 0.033(7) Uiso 1 1 d . . .
N31 N -0.02310(19) 1.24657(18) 0.78463(13) 0.0198(3) Uani 1 1 d . . .
H31 H -0.089(3) 1.315(3) 0.7955(19) 0.034(7) Uiso 1 1 d . . .
C36 C 0.0296(2) 1.1706(2) 0.86869(15) 0.0204(4) Uani 1 1 d . . .
H36 H -0.011(2) 1.197(2) 0.9332(17) 0.018(5) Uiso 1 1 d . . .
C35 C 0.1347(2) 1.0652(2) 0.85580(15) 0.0194(4) Uani 1 1 d . . .
C34 C 0.1924(2) 1.0259(2) 0.75500(15) 0.0182(4) Uani 1 1 d . . .
C32 C 0.0223(2) 1.2181(2) 0.68517(15) 0.0177(4) Uani 1 1 d . . .
F29 F 0.32888(14) 0.95262(13) 0.27653(9) 0.0279(3) Uani 1 1 d . . .
O28 O 0.23617(15) 1.01753(15) 0.47658(10) 0.0217(3) Uani 1 1 d . . .
O27 O 0.55175(16) 0.66156(15) 0.60461(11) 0.0246(3) Uani 1 1 d . . .
N23 N 0.38942(19) 0.83497(18) 0.53753(13) 0.0187(3) Uani 1 1 d . . .
H23 H 0.361(3) 0.858(3) 0.597(2) 0.039(7) Uiso 1 1 d . . .
N21 N 0.53566(19) 0.68968(18) 0.42684(13) 0.0195(3) Uani 1 1 d . . .
H21 H 0.596(2) 0.622(2) 0.4190(17) 0.020(6) Uiso 1 1 d . . .
C26 C 0.4815(2) 0.7646(2) 0.34306(15) 0.0194(4) Uani 1 1 d . . .
H26 H 0.519(2) 0.735(2) 0.2797(17) 0.017(5) Uiso 1 1 d . . .
C25 C 0.3818(2) 0.8745(2) 0.35693(14) 0.0181(4) Uani 1 1 d . . .
C24 C 0.3274(2) 0.9165(2) 0.45839(14) 0.0164(4) Uani 1 1 d . . .
C22 C 0.4957(2) 0.7234(2) 0.52774(15) 0.0181(4) Uani 1 1 d . . .
F19 F 0.54423(16) 0.16104(14) -0.06838(10) 0.0376(3) Uani 1 1 d . . .
O18 O 0.35008(16) 0.37240(15) -0.14641(10) 0.0217(3) Uani 1 1 d . . .
O17 O 0.25012(16) 0.53593(15) 0.19549(10) 0.0236(3) Uani 1 1 d . . .
N13 N 0.30004(19) 0.45036(17) 0.02492(12) 0.0178(3) Uani 1 1 d . . .
H13 H 0.235(3) 0.511(3) -0.003(2) 0.036(7) Uiso 1 1 d . . .
N11 N 0.42204(19) 0.34999(18) 0.17389(13) 0.0190(3) Uani 1 1 d . . .
H11 H 0.438(2) 0.346(2) 0.2392(18) 0.020(6) Uiso 1 1 d . . .
C16 C 0.4951(2) 0.2514(2) 0.10683(16) 0.0225(4) Uani 1 1 d . . .
H16 H 0.564(3) 0.185(2) 0.1438(18) 0.028(6) Uiso 1 1 d . . .
C15 C 0.4729(2) 0.2557(2) 0.00017(15) 0.0212(4) Uani 1 1 d . . .
C14 C 0.3720(2) 0.3605(2) -0.04856(15) 0.0177(4) Uani 1 1 d . . .
C12 C 0.3194(2) 0.4506(2) 0.13588(15) 0.0172(4) Uani 1 1 d . . .
F9 F 0.13566(13) 0.17203(12) 0.15411(9) 0.0253(3) Uani 1 1 d . . .
O8 O -0.08664(16) 0.36004(15) 0.07256(11) 0.0247(3) Uani 1 1 d . . .
O7 O -0.22441(17) 0.48424(16) 0.40810(11) 0.0265(3) Uani 1 1 d . . .
N3 N -0.15245(19) 0.42072(18) 0.24151(12) 0.0186(3) Uani 1 1 d . . .
H3 H -0.213(3) 0.482(3) 0.2136(19) 0.036(7) Uiso 1 1 d . . .
N1 N -0.02620(19) 0.32324(18) 0.39077(13) 0.0198(3) Uani 1 1 d . . .
H1 H -0.018(3) 0.316(3) 0.458(2) 0.039(7) Uiso 1 1 d . . .
C6 C 0.0669(2) 0.2436(2) 0.32642(16) 0.0201(4) Uani 1 1 d . . .
H6 H 0.140(3) 0.184(2) 0.3614(18) 0.028(6) Uiso 1 1 d . . .
C4 C -0.0654(2) 0.3452(2) 0.16992(15) 0.0181(4) Uani 1 1 d . . .
C5 C 0.0482(2) 0.2516(2) 0.22029(15) 0.0183(4) Uani 1 1 d . . .
C2 C -0.1396(2) 0.4141(2) 0.35124(15) 0.0183(4) Uani 1 1 d . . .
