#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012804.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_2012804
loop_
_publ_author_name
'Srivatsan, S. G.'
'Verma, Sandeep'
'Parvez, Masood'
_publ_section_title
;
4-Vinylbenzyl analogs of adenine and uracil: reactive monomers for
nucleobase polymeric resins
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o378
_journal_page_last               o380
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H12 N2 O2'
_chemical_formula_moiety         'C13 H12 N2 O2'
_chemical_formula_sum            'C13 H12 N2 O2'
_chemical_formula_weight         228.25
_chemical_name_common            1-(4-vinylbenzyl)uracil
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9603(2)
_cell_length_b                   7.0132(2)
_cell_length_c                   25.9571(9)
_cell_measurement_temperature    170(2)
_cell_volume                     1085.03(6)
_diffrn_ambient_temperature      170(2)
_exptl_crystal_density_diffrn    1.395
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.0003(3) 0.3922(3) 0.24879(7) 0.0292(4) Uani d . 1 . . O
O2 0.5017(3) 0.7921(2) 0.32375(6) 0.0282(4) Uani d . 1 . . O
N1 0.5612(3) 0.4711(3) 0.33265(7) 0.0223(4) Uani d . 1 . . N
C2 0.4449(4) 0.6285(3) 0.31491(8) 0.0221(5) Uani d . 1 . . C
N3 0.2548(3) 0.5856(3) 0.28640(7) 0.0225(4) Uani d . 1 . . N
H3 0.1766 0.6828 0.2747 0.027 Uiso calc R 1 . . H
C4 0.1757(4) 0.4059(4) 0.27443(8) 0.0218(5) Uani d . 1 . . C
C5 0.3071(4) 0.2493(4) 0.29408(8) 0.0239(5) Uani d . 1 . . C
H5 0.2644 0.1212 0.2874 0.029 Uiso calc R 1 . . H
C6 0.4905(4) 0.2884(3) 0.32191(8) 0.0242(5) Uani d . 1 . . C
H6 0.5762 0.1849 0.3349 0.029 Uiso calc R 1 . . H
C7 0.7642(4) 0.5008(4) 0.36394(8) 0.0251(5) Uani d . 1 . . C
H7A 0.8324 0.6246 0.3544 0.030 Uiso calc R 1 . . H
H7B 0.8741 0.3995 0.3557 0.030 Uiso calc R 1 . . H
C8 0.7199(4) 0.4996(3) 0.42150(8) 0.0218(4) Uani d . 1 . . C
C9 0.5221(4) 0.5691(4) 0.44304(8) 0.0249(5) Uani d . 1 . . C
H9 0.4058 0.6144 0.4212 0.030 Uiso calc R 1 . . H
C10 0.8878(4) 0.4340(4) 0.45403(9) 0.0252(5) Uani d . 1 . . C
H10 1.0238 0.3866 0.4399 0.030 Uiso calc R 1 . . H
C11 0.4935(4) 0.5727(4) 0.49629(8) 0.0251(5) Uani d . 1 . . C
H11 0.3576 0.6207 0.5104 0.030 Uiso calc R 1 . . H
C12 0.8585(4) 0.4372(4) 0.50729(9) 0.0253(5) Uani d . 1 . . C
H12 0.9748 0.3911 0.5290 0.030 Uiso calc R 1 . . H
C13 0.6610(4) 0.5071(4) 0.52922(8) 0.0235(5) Uani d . 1 . . C
C14 0.6372(5) 0.5091(4) 0.58588(8) 0.0281(5) Uani d . 1 . . C
H14 0.7706 0.4929 0.6054 0.034 Uiso calc R 1 . . H
C15 0.4486(5) 0.5313(4) 0.61217(9) 0.0351(6) Uani d . 1 . . C
H15A 0.3106 0.5481 0.5944 0.042 Uiso calc R 1 . . H
H15B 0.4514 0.5305 0.6488 0.042 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0293(8) 0.0285(9) 0.0297(7) -0.0018(8) -0.0100(7) -0.0011(7)
O2 0.0324(10) 0.0266(8) 0.0257(8) -0.0033(8) -0.0031(8) -0.0013(7)
N1 0.0212(9) 0.0294(11) 0.0163(7) -0.0002(8) -0.0017(7) 0.0002(7)
C2 0.0232(11) 0.0281(11) 0.0151(8) -0.0007(9) 0.0005(8) -0.0002(8)
N3 0.0245(10) 0.0232(9) 0.0198(8) -0.0003(9) -0.0025(8) 0.0007(7)
C4 0.0246(11) 0.0259(11) 0.0150(8) -0.0022(10) 0.0018(8) 0.0005(8)
C5 0.0298(12) 0.0226(10) 0.0193(9) -0.0001(10) 0.0015(10) -0.0006(8)
C6 0.0262(13) 0.0263(11) 0.0200(9) 0.0020(10) 0.0011(10) 0.0016(9)
C7 0.0188(10) 0.0379(13) 0.0187(9) 0.0015(10) -0.0011(8) -0.0004(10)
C8 0.0234(11) 0.0242(10) 0.0177(8) -0.0004(9) -0.0020(8) 0.0001(9)
C9 0.0220(11) 0.0326(11) 0.0200(9) 0.0038(11) -0.0039(9) 0.0025(9)
C10 0.0221(11) 0.0301(12) 0.0234(10) 0.0038(10) -0.0015(8) -0.0017(9)
C11 0.0251(11) 0.0293(11) 0.0209(9) 0.0040(11) 0.0008(9) 0.0000(9)
C12 0.0254(11) 0.0277(11) 0.0229(9) 0.0039(10) -0.0071(9) 0.0001(9)
C13 0.0284(11) 0.0237(10) 0.0183(8) -0.0012(10) -0.0013(9) -0.0005(9)
C14 0.0355(13) 0.0313(13) 0.0174(9) -0.0011(12) -0.0041(9) 0.0009(10)
C15 0.0457(15) 0.0397(15) 0.0200(10) 0.0022(13) 0.0029(10) 0.0003(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . 1.243(3) y
O2 C2 . 1.218(3) y
N1 C6 . 1.377(3) y
N1 C2 . 1.382(3) y
N1 C7 . 1.472(3) y
C2 N3 . 1.386(3) n
N3 C4 . 1.381(3) y
N3 H3 . 0.8800 n
C4 C5 . 1.442(3) n
C5 C6 . 1.338(3) n
C5 H5 . 0.9500 n
C6 H6 . 0.9500 n
C7 C8 . 1.517(3) n
C7 H7A . 0.9900 n
C7 H7B . 0.9900 n
C8 C10 . 1.388(3) n
C8 C9 . 1.393(3) n
C9 C11 . 1.393(3) n
C9 H9 . 0.9500 n
C10 C12 . 1.394(3) n
C10 H10 . 0.9500 n
C11 C13 . 1.393(3) n
C11 H11 . 0.9500 n
C12 C13 . 1.396(3) n
C12 H12 . 0.9500 n
C13 C14 . 1.478(3) n
C14 C15 . 1.324(4) y
C14 H14 . 0.9500 n
C15 H15A . 0.9500 n
C15 H15B . 0.9500 n