#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012830.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_2012830
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o442
_journal_page_last  o444
_publ_section_title
;
4-(Allylamino)-2-amino-6-benzyloxy-5-nitrosopyrimidine from synchrotron data
at 150 K: double chains built from N---H...N, N---H...O, N---H...\p(arene) and
aromatic \p--\p-stacking interactions
;
loop_
_publ_author_name
  'MacLean, Elizabeth J.'
  'Low, John N.'
  'Quesada, Antonio'
  'Melguizo, Manuel'
  'Nogueras, Manuel'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C14 H15 N5 O2'
_chemical_formula_sum  'C14 H15 N5 O2'
_chemical_formula_iupac  'C14 H15 N5 O2'
_chemical_formula_weight  285.31
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  8.0338(6)
_cell_length_b  24.627(2)
_cell_length_c  7.4087(5)
_cell_angle_alpha  90.00
_cell_angle_beta  106.872(2)
_cell_angle_gamma  90.00
_cell_volume  1402.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.351
_diffrn_ambient_temperature  150(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 0.3161(2) 0.46034(7) 0.5285(2) 0.0309(4) Uani d . 1 . . N
  N2 0.2980(2) 0.47602(7) 0.8268(2) 0.0389(4) Uani d . 1 . . N
  C2 0.2614(3) 0.49352(8) 0.6499(2) 0.0306(4) Uani d . 1 . . C
  N3 0.1769(2) 0.54067(6) 0.6094(2) 0.0304(4) Uani d . 1 . . N
  N4 0.0524(2) 0.60415(7) 0.3854(2) 0.0345(4) Uani d . 1 . . N
  C4 0.1377(2) 0.55755(8) 0.4302(2) 0.0280(4) Uani d . 1 . . C
  C5 0.1880(2) 0.52673(7) 0.2880(2) 0.0276(4) Uani d . 1 . . C
  N5 0.1612(2) 0.53997(7) 0.1038(2) 0.0325(4) Uani d . 1 . . N
  O5 0.07881(19) 0.58396(6) 0.04541(18) 0.0381(4) Uani d . 1 . . O
  O6 0.32262(18) 0.44649(5) 0.22616(17) 0.0317(3) Uani d . 1 . . O
  C6 0.2778(2) 0.47725(7) 0.3543(2) 0.0278(4) Uani d . 1 . . C
  C7 -0.0030(3) 0.63751(9) 0.5207(3) 0.0410(5) Uani d . 1 . . C
  C8 0.0868(3) 0.69082(10) 0.5583(3) 0.0498(6) Uani d . 1 . . C
  C9 0.2027(4) 0.70983(11) 0.4840(4) 0.0651(7) Uani d . 1 . . C
  C67 0.4035(3) 0.39442(8) 0.2922(3) 0.0344(5) Uani d . 1 . . C
  C61 0.4135(3) 0.36349(8) 0.1208(3) 0.0308(4) Uani d . 1 . . C
  C62 0.5526(3) 0.37115(8) 0.0485(3) 0.0352(5) Uani d . 1 . . C
  C63 0.5595(3) 0.34374(9) -0.1137(3) 0.0414(5) Uani d . 1 . . C
  C64 0.4301(3) 0.30761(9) -0.2002(3) 0.0455(6) Uani d . 1 . . C
  C65 0.2915(3) 0.29946(9) -0.1286(3) 0.0460(6) Uani d . 1 . . C
  C66 0.2818(3) 0.32760(9) 0.0314(3) 0.0388(5) Uani d . 1 . . C
  H2A 0.2667 0.4953 0.9114 0.058 Uiso calc R 1 . . H
  H2B 0.3537 0.4451 0.8593 0.058 Uiso calc R 1 . . H
  H4 0.0289 0.6122 0.2706 0.041 Uiso d R 1 . . H
  H7A 0.0193 0.6173 0.6410 0.061 Uiso calc R 1 . . H
  H7B -0.1299 0.6438 0.4720 0.061 Uiso calc R 1 . . H
  H8 0.0559 0.7136 0.6468 0.075 Uiso calc R 1 . . H
  H9A 0.2387 0.6888 0.3946 0.098 Uiso calc R 1 . . H
  H9B 0.2514 0.7448 0.5192 0.098 Uiso calc R 1 . . H
  H67A 0.3330 0.3742 0.3593 0.052 Uiso calc R 1 . . H
  H67B 0.5215 0.4000 0.3798 0.052 Uiso calc R 1 . . H
  H62 0.6438 0.3952 0.1098 0.042 Uiso calc R 1 . . H
  H63 0.6536 0.3500 -0.1646 0.050 Uiso calc R 1 . . H
  H64 0.4362 0.2883 -0.3091 0.055 Uiso calc R 1 . . H
  H65 0.2023 0.2746 -0.1886 0.055 Uiso calc R 1 . . H
  H66 0.1854 0.3222 0.0792 0.047 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
  N1 0.0421(9) 0.0335(9) 0.0188(8) -0.0002(7) 0.0116(7) 0.0006(6)
  N2 0.0601(11) 0.0406(10) 0.0179(8) 0.0053(8) 0.0143(8) 0.0025(7)
  C2 0.0391(11) 0.0364(11) 0.0177(9) -0.0062(9) 0.0106(8) -0.0014(8)
  N3 0.0401(9) 0.0328(9) 0.0201(8) -0.0030(7) 0.0117(7) -0.0017(6)
  N4 0.0484(10) 0.0350(9) 0.0236(8) 0.0032(8) 0.0160(7) 0.0006(7)
  C4 0.0342(10) 0.0296(10) 0.0222(9) -0.0058(8) 0.0111(8) -0.0016(7)
  C5 0.0342(10) 0.0304(10) 0.0197(9) -0.0046(8) 0.0101(8) -0.0015(7)
  N5 0.0421(9) 0.0347(9) 0.0221(8) -0.0020(8) 0.0116(7) 0.0031(7)
  O5 0.0514(9) 0.0386(8) 0.0255(7) 0.0045(7) 0.0128(6) 0.0070(6)
  O6 0.0482(8) 0.0304(7) 0.0197(6) 0.0045(6) 0.0148(6) 0.0014(5)
  C6 0.0357(10) 0.0316(10) 0.0182(9) -0.0040(8) 0.0113(8) -0.0024(7)
  C7 0.0509(13) 0.0438(12) 0.0333(11) 0.0101(10) 0.0202(10) -0.0014(9)
  C8 0.0579(15) 0.0463(13) 0.0459(13) 0.0059(11) 0.0163(12) -0.0142(11)
  C9 0.0787(19) 0.0516(16) 0.0684(18) -0.0173(14) 0.0269(15) -0.0173(13)
  C67 0.0463(12) 0.0348(11) 0.0259(10) 0.0066(9) 0.0163(9) 0.0041(8)
  C61 0.0392(11) 0.0301(10) 0.0231(9) 0.0047(8) 0.0092(8) 0.0028(7)
  C62 0.0397(11) 0.0369(11) 0.0302(11) -0.0005(9) 0.0119(9) -0.0060(8)
  C63 0.0471(13) 0.0457(13) 0.0354(12) 0.0035(10) 0.0181(10) -0.0079(10)
  C64 0.0614(15) 0.0426(13) 0.0297(11) 0.0043(11) 0.0088(10) -0.0091(9)
  C65 0.0537(14) 0.0404(13) 0.0373(12) -0.0058(10) 0.0029(11) -0.0063(10)
  C66 0.0417(12) 0.0395(11) 0.0345(11) -0.0008(9) 0.0100(9) 0.0044(9)
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 . 1.378(2) y
  C2 N3 . 1.335(2) y
  N3 C4 . 1.339(2) y
  C4 C5 . 1.448(2) y
  C5 C6 . 1.429(3) y
  C6 N1 . 1.305(2) y
  C2 N2 . 1.329(2) y
  C4 N4 . 1.329(2) y
  N4 C7 . 1.462(2) y
  C7 C8 . 1.485(3) y
  C8 C9 . 1.298(3) y
  C5 N5 . 1.358(2) y
  N5 O5 . 1.278(2) y
  O6 C6 . 1.343(2) y
  O6 C67 . 1.457(2) y
  N2 H2A . 0.880 no
  N2 H2B . 0.880 no
  N4 H4 . 0.840 no
  C7 H7A . 0.990 no
  C7 H7B . 0.990 no
  C8 H8 . 0.9500 no
  C9 H9A . 0.9500 no
  C9 H9B . 0.9500 no
  C67 C61 . 1.503(3) no
  C67 H67A . 0.990 no
  C67 H67B . 0.990 no
  C61 C62 . 1.385(3) no
  C61 C66 . 1.390(3) no
  C62 C63 . 1.393(3) no
  C62 H62 . 0.950 no
  C63 C64 . 1.377(3) no
  C63 H63 . 0.950 no
  C64 C65 . 1.380(3) no
  C64 H64 . 0.950 no
  C65 C66 . 1.395(3) no
  C65 H65 . 0.950 no
  C66 H66 . 0.950 no