#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012239.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_2012239
loop_
_publ_author_name
'Elerman, Yal\;c\?in'
'Kara, H\"ulya'
'Prout, Keith'
'Johnston, Andrew'
_publ_section_title
;
2-[1-(Hydroxyimino)ethyl]-2,5,5-trimethylperhydropyrimidine-butane-2,3-dione
monoxime (1/1)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1222
_journal_page_last               1224
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H19 N3 O , C4 H7 N O2'
_chemical_formula_moiety         'C9 H19 N3 O , C4 H7 N O2'
_chemical_formula_sum            'C13 H26 N4 O3'
_chemical_formula_weight         286.38
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.095(3)
_cell_angle_beta                 86.747(3)
_cell_angle_gamma                67.554(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4630(3)
_cell_length_b                   8.3080(5)
_cell_length_c                   16.3530(9)
_cell_measurement_temperature    150
_cell_volume                     790.65(8)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.203
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2012239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
O1 .65024(15) .66126(11) .06487(5) .0235 Uani 1.0000
O2 .27549(16) .32646(12) .41728(5) .0273 Uani 1.0000
O3 .27105(17) .51383(14) .65872(6) .0342 Uani 1.0000
N1 .54651(17) .58632(12) .13235(6) .0191 Uani 1.0000
N2 .36965(17) .41213(13) .25589(6) .0198 Uani 1.0000
N3 .04684(18) .50364(13) .16271(6) .0205 Uani 1.0000
N4 .26012(18) .46414(14) .45491(6) .0237 Uani 1.0000
C1 .3404(2) .62220(14) .11690(7) .0187 Uani 1.0000
C2 .2177(2) .73197(18) .03564(8) .0284 Uani 1.0000
C3 .2154(2) .55804(15) .19176(7) .0186 Uani 1.0000
C4 .4766(2) .24186(15) .22800(8) .0222 Uani 1.0000
C5 .3030(2) .17980(15) .19993(7) .0227 Uani 1.0000
C6 .1473(2) .33454(16) .13426(7) .0232 Uani 1.0000
C7 .0935(2) .71419(17) .23391(9) .0281 Uani 1.0000
C8 .1680(2) .12703(17) .27373(8) .0263 Uani 1.0000
C9 .4235(3) .02104(18) .15906(9) .0336 Uani 1.0000
C10 .2488(2) .55543(18) .58214(8) .0265 Uani 1.0000
C11 .1928(2) .74513(19) .53542(9) .0325 Uani 1.0000
C12 .2726(2) .41425(17) .53552(7) .0243 Uani 1.0000
C13 .3068(3) .23039(19) .58397(8) .0312 Uani 1.0000
H11 .788(4) .628(3) .0895(13) .051(4) Uiso 1.0000
H21 .294(4) .371(3) .3617(14) .051(4) Uiso 1.0000
H31 -.047(3) .499(2) .2050(11) .029(3) Uiso 1.0000
H2 .475(3) .446(2) .2680(10) .029(3) Uiso 1.0000
H111 .232(3) .754(3) .4780(13) .0461(12) Uiso 1.0000
H112 .279(3) .800(2) .5626(11) .0461(12) Uiso 1.0000
H113 .034(4) .803(3) .5398(12) .0461(12) Uiso 1.0000
H131 .363(3) .215(3) .6407(12) .0461(12) Uiso 1.0000
H132 .408(4) .140(3) .5572(12) .0461(12) Uiso 1.0000
H133 .163(4) .215(3) .5927(12) .0461(12) Uiso 1.0000
H81 .051(3) .092(3) .2546(12) .0461(12) Uiso 1.0000
H82 .085(3) .226(3) .3033(12) .0461(12) Uiso 1.0000
H83 .267(3) .030(3) .3144(12) .0461(12) Uiso 1.0000
H41 .570(3) .151(2) .2750(10) .031(2) Uiso 1.0000
H42 .581(3) .250(2) .1820(10) .031(2) Uiso 1.0000
H71 .201(3) .746(3) .2588(12) .0461(12) Uiso 1.0000
H72 -.001(3) .822(3) .1932(12) .0461(12) Uiso 1.0000
H73 -.009(3) .687(3) .2765(12) .0461(12) Uiso 1.0000
H201 .059(4) .771(3) .0434(12) .0461(12) Uiso 1.0000
H202 .262(3) .832(3) .0156(12) .0461(12) Uiso 1.0000
H203 .257(3) .660(3) -.0066(12) .0461(12) Uiso 1.0000
H61 .231(3) .350(2) .0825(11) .031(2) Uiso 1.0000
H62 .017(3) .303(2) .1200(10) .031(2) Uiso 1.0000
H91 .518(3) .049(3) .1112(12) .0461(12) Uiso 1.0000
H92 .520(3) -.083(3) .1986(12) .0461(12) Uiso 1.0000
H93 .308(3) -.016(3) .1384(12) .0461(12) Uiso 1.0000
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 .0213(4) .0304(4) .0203(4) -.0141(4) .0041(4) -.0015(3)
O2 .0335(5) .0379(5) .0177(4) -.0205(4) .0028(4) -.0084(4)
O3 .0309(5) .0551(6) .0238(4) -.0201(5) .0021(4) -.0162(4)
N1 .0207(5) .0220(4) .0174(4) -.0114(4) .0039(4) -.0043(3)
N2 .0207(5) .0256(5) .0174(4) -.0128(4) -.0007(4) -.0058(4)
N3 .0172(5) .0232(5) .0234(5) -.0101(4) .0004(4) -.0052(4)
N4 .0192(5) .0348(5) .0209(5) -.0133(4) .0019(4) -.0086(4)
C1 .0205(6) .0189(5) .0187(5) -.0087(4) .0014(5) -.0058(4)
C2 .0249(7) .0339(6) .0249(6) -.0134(5) -.0034(5) .0014(5)
C3 .0182(5) .0211(5) .0197(5) -.0099(4) .0021(5) -.0066(4)
C4 .0195(6) .0227(5) .0226(5) -.0072(4) .0007(5) -.0029(4)
C5 .0258(6) .0215(5) .0235(5) -.0110(5) .0038(5) -.0074(4)
C6 .0265(6) .0251(6) .0225(6) -.0132(5) -.0013(5) -.0072(4)
C7 .0304(7) .0269(6) .0325(6) -.0141(5) .0118(6) -.0144(5)
C8 .0291(7) .0252(6) .0276(6) -.0143(5) .0039(6) -.0051(5)
C9 .0400(8) .0255(6) .0381(7) -.0130(6) .0104(7) -.0137(6)
C10 .0167(6) .0419(7) .0253(6) -.0134(5) .0026(5) -.0124(5)
C11 .0262(7) .0394(7) .0363(7) -.0146(6) .0052(6) -.0141(6)
C12 .0174(6) .0366(7) .0199(5) -.0109(5) .0006(5) -.0070(5)
C13 .0323(7) .0368(7) .0214(6) -.0113(6) .0016(6) -.0035(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 N1 . . 1.4081(12) yes
O1 H11 . . .91(2) no
O2 N4 . . 1.3848(13) yes
O2 H21 . . .92(2) no
O3 C10 . . 1.2237(16) yes
N1 C1 . . 1.2759(16) yes
N2 C3 . . 1.4803(14) yes
N2 C4 . . 1.4808(15) yes
N2 H2 . . .879(18) no
N3 C3 . . 1.4654(14) yes
N3 C6 . . 1.4740(15) yes
N3 H31 . . .898(18) no
N4 C12 . . 1.2879(16) yes
C1 C2 . . 1.5010(16) yes
C3 C1 . . 1.5366(16) yes
C5 C4 . . 1.5301(16) yes
C5 C6 . . 1.5286(16) yes
C3 C7 . . 1.5284(16) no
C10 C11 . . 1.5023(19) no
C10 C12 . . 1.4930(17) yes
C11 H111 . . .95(2) no
C11 H112 . . 1.016(19) no
C11 H113 . . .96(2) no
C12 C13 . . 1.4938(19) no
C5 C8 . . 1.5320(17) no
C5 C9 . . 1.5306(17) no
C13 H131 . . .980(19) no
C13 H132 . . .96(2) no
C13 H133 . . .98(2) no
C8 H81 . . 1.00(2) no
C8 H82 . . 1.00(2) no
C8 H83 . . .96(2) no
C4 H41 . . .989(17) no
C4 H42 . . .995(18) no
C7 H71 . . .97(2) no
C7 H72 . . .99(2) no
C7 H73 . . .98(2) no
C2 H201 . . .96(2) no
C2 H202 . . .97(2) no
C2 H203 . . .975(19) no
C6 H61 . . .990(17) no
C6 H62 . . 1.024(17) no
C9 H91 . . 1.01(2) no
C9 H92 . . .97(2) no
C9 H93 . . 1.01(2) no