#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100080.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_4100080
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_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.336(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1540(16)
_cell_length_b                   15.001(5)
_cell_length_c                   6.654(2)
_cell_measurement_temperature    293(2)
_cell_volume                     482.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
F9 F 0.2912(3) 0.73321(9) 0.7577(3) 0.0597(5) Uani 1 1 d . . .
O8 O 0.5548(3) 0.88241(9) 0.9711(3) 0.0421(5) Uani 1 1 d . . .
N3 N 0.1600(3) 0.96268(11) 0.8189(3) 0.0343(5) Uani 1 1 d . . .
O7 O -0.2252(3) 1.04669(9) 0.6688(3) 0.0478(5) Uani 1 1 d . . .
N1 N -0.2372(4) 0.89971(11) 0.5772(3) 0.0374(5) Uani 1 1 d . . .
C4 C 0.3101(4) 0.88543(12) 0.8520(3) 0.0321(5) Uani 1 1 d . . .
C6 C -0.1065(4) 0.81888(13) 0.6021(3) 0.0390(5) Uani 1 1 d . . .
C5 C 0.1550(4) 0.81101(13) 0.7331(3) 0.0377(5) Uani 1 1 d . . .
C2 C -0.1126(4) 0.97386(12) 0.6855(3) 0.0332(5) Uani 1 1 d . . .
H1 H -0.399(6) 0.9044(16) 0.500(4) 0.037(6) Uiso 1 1 d . . .
H3 H 0.226(5) 1.0092(17) 0.880(4) 0.039(6) Uiso 1 1 d . . .
H6 H -0.218(7) 0.7650(19) 0.519(5) 0.059(8) Uiso 1 1 d . . .
