#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012803.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_2012803
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o378
_journal_page_last  o380
_publ_section_title
;
4-Vinylbenzyl analogs of adenine and uracil: reactive monomers for
nucleobase polymeric resins
;
loop_
_publ_author_name
  'Srivatsan, S. G.'
  'Verma, Sandeep'
  'Parvez, Masood'
_chemical_name_common  '9-(4-vinylbenzyl)adenine'
_chemical_formula_moiety  'C14 H13 N5'
_chemical_formula_sum  'C14 H13 N5'
_chemical_formula_iupac  'C14 H13 N5'
_chemical_formula_weight  251.29
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  5.28850(10)
_cell_length_b  8.1643(2)
_cell_length_c  28.8446(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1245.42(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.340
_diffrn_ambient_temperature  170(2)
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
  N1 0.7308(3) 0.35469(15) 0.22489(4) 0.0294(3) Uani d . 1 . . N
  C2 0.5350(3) 0.39463(18) 0.19748(5) 0.0317(3) Uani d . 1 . . C
  H2 0.4912 0.5075 0.1973 0.038 Uiso calc R 1 . . H
  N3 0.3936(3) 0.29980(16) 0.17058(4) 0.0321(3) Uani d . 1 . . N
  C4 0.4712(3) 0.14274(17) 0.17367(5) 0.0266(3) Uani d . 1 . . C
  C5 0.6706(3) 0.08190(17) 0.20015(4) 0.0254(3) Uani d . 1 . . C
  C6 0.8046(3) 0.19602(17) 0.22750(4) 0.0260(3) Uani d . 1 . . C
  N7 0.6933(3) -0.08633(15) 0.19380(4) 0.0286(3) Uani d . 1 . . N
  C8 0.5115(3) -0.12184(18) 0.16470(5) 0.0298(3) Uani d . 1 . . C
  H8 0.4802 -0.2299 0.1539 0.036 Uiso calc R 1 . . H
  N9 0.3706(3) 0.00982(15) 0.15116(4) 0.0293(3) Uani d . 1 . . N
  C10 0.1710(3) 0.0130(2) 0.11618(5) 0.0320(3) Uani d . 1 . . C
  H10A 0.0679 0.1131 0.1205 0.038 Uiso calc R 1 . . H
  H10B 0.0590 -0.0828 0.1207 0.038 Uiso calc R 1 . . H
  C11 0.2737(3) 0.01014(18) 0.06718(5) 0.0263(3) Uani d . 1 . . C
  C12 0.4913(3) 0.0964(2) 0.05489(5) 0.0303(3) Uani d . 1 . . C
  H12 0.5830 0.1550 0.0779 0.036 Uiso calc R 1 . . H
  C13 0.1441(3) -0.0759(2) 0.03292(5) 0.0305(3) Uani d . 1 . . C
  H13 -0.0022 -0.1373 0.0409 0.037 Uiso calc R 1 . . H
  C14 0.5745(3) 0.0972(2) 0.00921(5) 0.0313(3) Uani d . 1 . . C
  H14 0.7241 0.1555 0.0015 0.038 Uiso calc R 1 . . H
  C15 0.2262(3) -0.0730(2) -0.01278(5) 0.0321(3) Uani d . 1 . . C
  H15 0.1338 -0.1311 -0.0358 0.038 Uiso calc R 1 . . H
  C16 0.4433(3) 0.01417(18) -0.02551(5) 0.0286(3) Uani d . 1 . . C
  C17 0.5366(3) 0.0235(2) -0.07373(5) 0.0361(4) Uani d . 1 . . C
  H17 0.6945 0.0767 -0.0781 0.043 Uiso calc R 1 . . H
  C18 0.4268(5) -0.0329(3) -0.11093(6) 0.0618(6) Uani d . 1 . . C
  H18A 0.2685 -0.0872 -0.1086 0.074 Uiso calc R 1 . . H
  H18B 0.5052 -0.0196 -0.1403 0.074 Uiso calc R 1 . . H
  N19 0.9936(3) 0.15772(16) 0.25591(5) 0.0318(3) Uani d . 1 . . N
  H19A 1.091(4) 0.245(2) 0.2703(7) 0.038 Uiso d . 1 . . H
  H19B 1.058(4) 0.048(3) 0.2561(7) 0.038 Uiso d . 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
  N1 0.0368(7) 0.0221(5) 0.0292(6) 0.0017(5) 0.0005(5) 0.0010(4)
  C2 0.0400(8) 0.0242(6) 0.0309(7) 0.0046(6) 0.0015(6) 0.0028(5)
  N3 0.0373(7) 0.0287(6) 0.0303(6) 0.0053(6) -0.0005(5) 0.0024(5)
  C4 0.0303(7) 0.0281(6) 0.0215(5) 0.0013(6) 0.0026(5) 0.0008(5)
  C5 0.0309(7) 0.0229(6) 0.0222(5) 0.0003(6) 0.0020(5) 0.0015(5)
  C6 0.0314(7) 0.0238(6) 0.0227(6) -0.0010(6) 0.0030(5) 0.0022(5)
  N7 0.0353(6) 0.0228(5) 0.0276(5) -0.0004(5) 0.0001(5) 0.0007(4)
  C8 0.0370(8) 0.0254(6) 0.0271(6) -0.0017(6) 0.0010(6) 0.0005(5)
  N9 0.0324(6) 0.0301(6) 0.0255(5) 0.0001(6) -0.0015(5) 0.0008(5)
  C10 0.0262(6) 0.0421(8) 0.0279(6) -0.0024(7) -0.0009(5) 0.0003(6)
  C11 0.0243(6) 0.0278(6) 0.0268(6) 0.0008(6) -0.0011(5) 0.0013(5)
  C12 0.0262(6) 0.0351(7) 0.0296(6) -0.0051(6) -0.0030(5) -0.0009(6)
  C13 0.0269(7) 0.0314(7) 0.0331(7) -0.0037(6) -0.0012(6) -0.0013(6)
  C14 0.0257(7) 0.0345(7) 0.0336(7) -0.0030(6) 0.0007(5) 0.0018(6)
  C15 0.0323(7) 0.0333(7) 0.0307(7) -0.0020(7) -0.0042(6) -0.0048(6)
  C16 0.0298(7) 0.0283(7) 0.0277(6) 0.0041(6) -0.0002(5) -0.0011(5)
  C17 0.0379(8) 0.0387(8) 0.0318(7) 0.0019(7) 0.0044(6) 0.0009(6)
  C18 0.0686(14) 0.0886(17) 0.0283(7) -0.0208(14) -0.0002(8) 0.0012(9)
  N19 0.0392(7) 0.0222(5) 0.0340(6) -0.0012(6) -0.0083(6) -0.0006(5)
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
  N1 C2 . 1.343(2) y
  N1 C6 . 1.3550(17) y
  C2 N3 . 1.327(2) y
  C2 H2 . 0.9500 n
  N3 C4 . 1.3494(18) y
  C4 N9 . 1.3720(19) y
  C4 C5 . 1.393(2) n
  C5 N7 . 1.3909(18) y
  C5 C6 . 1.412(2) n
  C6 N19 . 1.330(2) y
  N7 C8 . 1.309(2) n
  C8 N9 . 1.3648(19) y
  C8 H8 . 0.9500 n
  N9 C10 . 1.4608(19) y
  C10 C11 . 1.5144(19) n
  C10 H10A . 0.9900 n
  C10 H10B . 0.9900 n
  C11 C13 . 1.393(2) n
  C11 C12 . 1.395(2) n
  C12 C14 . 1.389(2) n
  C12 H12 . 0.9500 n
  C13 C15 . 1.388(2) n
  C13 H13 . 0.9500 n
  C14 C16 . 1.394(2) n
  C14 H14 . 0.9500 n
  C15 C16 . 1.400(2) n
  C15 H15 . 0.9500 n
  C16 C17 . 1.4777(19) n
  C17 C18 . 1.304(3) y
  C17 H17 . 0.9500 n
  C18 H18A . 0.9500 n
  C18 H18B . 0.9500 n
  N19 H19A . 0.97(2) n
  N19 H19B . 0.96(2) n