#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011765.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_2011765
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2001
_journal_volume                  57
_journal_page_first              178
_journal_page_last               179
_publ_section_title
;
4-(1-Adamantylamino)-2-amino-6-methoxy-5-nitrosopyrimidine
;
loop_
_publ_author_name
'Low, John Nicolson'
'Marchal, Antonio'
'Nogueras, Manuel'
'Melguizo, Manuel'
'S\'anchez, Adolfo'
_chemical_formula_moiety         'C15 H21 N5 O2'
_chemical_formula_sum            'C15 H21 N5 O2'
_chemical_formula_weight         303.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_cell_length_a                   29.207(2)
_cell_length_b                   6.5860(4)
_cell_length_c                   7.4782(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1438.48(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(10)
_exptl_crystal_density_diffrn    1.401
_diffrn_ambient_temperature      150.0(10)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x, -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
N1 .53635(12) 0.25 .4280(5) .0301(9) Uani d S 1 . . N
C2 .49034(16) 0.25 .4468(6) .0296(11) Uani d S 1 . . C
N2 .47434(12) 0.25 .6120(5) .0335(10) Uani d S 1 . . N
N3 .45796(11) 0.25 .3152(5) .0295(10) Uani d S 1 . . N
C4 .47293(15) 0.25 .1520(6) .0300(11) Uani d S 1 . . C
O4 .44369(10) 0.25 .0155(4) .0350(9) Uani d S 1 . . O
C41 .39568(15) 0.25 .0603(6) .0427(13) Uani d S 1 . . C
C5 .52116(14) 0.25 .1070(5) .0268(11) Uani d S 1 . . C
N5 .53174(13) 0.25 -.0670(5) .0342(10) Uani d S 1 . . N
O5 .57434(10) 0.25 -.1102(4) .0433(9) Uani d S 1 . . O
C6 .55148(16) 0.25 .2594(6) .0310(11) Uani d S 1 . . C
N6 .59647(12) 0.25 .2251(5) .0358(10) Uani d S 1 . . N
C61 .63514(13) 0.25 .3512(6) .0285(11) Uani d S 1 . . C
C62 .67837(13) 0.25 .2342(5) .0315(12) Uani d S 1 . . C
C63 .72111(14) 0.25 .3505(6) .0334(12) Uani d S 1 . . C
C64 .72130(10) 0.0613(5) .4683(4) .0391(9) Uani d . 1 . . C
C65 .67843(11) 0.0612(5) .5853(4) .0415(10) Uani d . 1 . . C
C66 .63532(10) 0.0603(5) .4699(4) .0344(9) Uani d . 1 . . C
C67 .67846(15) 0.25 .7044(6) .0494(15) Uani d S 1 . . C
H2A .4934 0.25 .7031 .040 Uiso calc SR 1 . . H
H2B .4446 0.25 .6310 .040 Uiso calc SR 1 . . H
H41A .3775 0.25 -.0498 .064 Uiso calc SPR .50 . . H
H41B .3885 0.3715 .1305 .064 Uiso calc PR .25 . . H
H41C .3885 0.1285 .1305 .064 Uiso calc PR .25 . . H
H41D .3921 0.25 .1906 .064 Uiso calc SPR .50 . . H
H41E .3811 0.1285 .0103 .064 Uiso calc PR .25 . . H
H41F .3811 0.3715 .0103 .064 Uiso calc PR .25 . . H
H6 .6040 0.25 .1112 .043 Uiso calc SR 1 . . H
H62A .6784 0.1283 .1565 .038 Uiso calc PR .50 . . H
H62B .6784 0.3717 .1565 .038 Uiso calc PR .50 . . H
H63 .7489 0.25 .2726 .040 Uiso calc SR 1 . . H
H64A .7490 0.0608 .5446 .047 Uiso calc R 1 . . H
H64B .7218 -0.0620 .3927 .047 Uiso calc R 1 . . H
H65 .6786 -0.0628 .6626 .050 Uiso calc R 1 . . H
H66A .6078 0.0594 .5472 .041 Uiso calc R 1 . . H
H66B .6347 -0.0632 .3945 .041 Uiso calc R 1 . . H
H67A .6510 0.25 .7820 .059 Uiso calc SR 1 . . H
H67B .7060 0.25 .7818 .059 Uiso calc SR 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 .021(2) .034(2) .035(2) 0 .0013(18) 0
C2 .040(3) .023(2) .026(3) 0 .002(2) 0
N2 .026(2) .042(2) .033(2) 0 -.0030(18) 0
N3 .029(2) .035(2) .025(2) 0 -.0007(19) 0
C4 .030(3) .028(3) .032(3) 0 -.001(2) 0
O4 .026(2) .050(2) .0290(18) 0 -.0051(15) 0
C41 .019(3) .064(3) .045(3) 0 -.003(2) 0
C5 .029(3) .030(3) .021(3) 0 -.005(2) 0
N5 .028(3) .043(2) .032(2) 0 .0018(18) 0
O5 .029(2) .065(2) .036(2) 0 .0032(15) 0
C6 .029(3) .029(3) .035(3) 0 -.001(2) 0
N6 .027(2) .053(3) .027(2) 0 .0032(18) 0
C61 .022(3) .037(3) .027(3) 0 -.001(2) 0
C62 .024(3) .038(3) .033(3) 0 .000(2) 0
C63 .023(3) .041(3) .036(3) 0 .007(2) 0
C64 .025(2) .042(2) .050(2) .0046(17) -.0031(16) .0041(17)
C65 .032(2) .042(2) .051(2) .0030(17) .0007(17) .0192(19)
C66 .029(2) .029(2) .046(2) .0007(15) .0018(16) -.0010(16)
C67 .022(3) .091(4) .035(3) 0 -.004(2) 0
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 C6 . 1.336(5) yes
N1 C2 . 1.351(5) yes
C2 N2 . 1.321(5) yes
C2 N3 . 1.364(5) yes
N2 H2A . .8800 no
N2 H2B . .8800 no
N3 C4 . 1.297(5) yes
C4 O4 . 1.330(5) no
C4 C5 . 1.448(6) yes
O4 C41 . 1.442(5) no
C41 H41A . .9800 no
C41 H41B . .9800 no
C41 H41C . .9800 no
C41 H41D . .9800 no
C41 H41E . .9800 no
C41 H41F . .9800 no
C5 N5 . 1.338(5) yes
C5 C6 . 1.443(6) yes
N5 O5 . 1.286(4) yes
C6 N6 . 1.339(5) yes
N6 C61 . 1.471(5) no
N6 H6 . .8800 no
C61 C66 8_565 1.533(4) no
C61 C66 . 1.533(4) no
C61 C62 . 1.536(5) no
C62 C63 . 1.522(5) no
C62 H62A . .9900 no
C62 H62B . .9900 no
C63 C64 8_565 1.523(4) no
C63 C64 . 1.523(4) no
C63 H63 . 1.0000 no
C64 C65 . 1.528(4) no
C64 H64A . .9900 no
C64 H64B . .9900 no
C65 C66 . 1.526(4) no
C65 C67 . 1.530(4) no
C65 H65 . 1.0000 no
C66 H66A . .9900 no
C66 H66B . .9900 no
C67 C65 8_565 1.530(4) no
C67 H67A . .9900 no
C67 H67B . .9900 no
_cod_database_code 2011765