#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008401.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_2008401
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
5-Hydroxycyclooctanone O-methyloxime at 293 K
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Boese, Roland'
  'Rademacher, Paul'
  'Bl\"aser, Dieter'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_formula_sum  'C9 H17 N O2'
_chemical_formula_weight  171.24
_symmetry_cell_setting  monoclinic
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  7.215(2)
_cell_length_b  8.209(4)
_cell_length_c  16.542(4)
_cell_angle_alpha  90.00
_cell_angle_beta  100.21(2)
_cell_angle_gamma  90.00
_cell_volume  964.2(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.180
_diffrn_ambient_temperature  293(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 0.26374(15) 0.20415(12) 0.48978(6) 0.0512(3) Uani d . 1 . . N
  O1 0.06834(13) 0.22783(14) 0.48632(6) 0.0651(3) Uani d . 1 . . O
  O2 0.44169(17) 0.70940(12) 0.36761(6) 0.0645(3) Uani d . 1 . . O
  H2 0.533(3) 0.735(2) 0.4015(13) 0.085(6) Uiso d . 1 . . H
  C1 0.30746(17) 0.19392(14) 0.41841(7) 0.0485(3) Uani d . 1 . . C
  C2 0.5107(2) 0.16436(18) 0.41619(9) 0.0590(3) Uani d . 1 . . C
  H2B 0.523(2) 0.055(2) 0.4008(11) 0.082(5) Uiso d . 1 . . H
  H2C 0.585(2) 0.181(2) 0.4717(11) 0.072(5) Uiso d . 1 . . H
  C3 0.5937(2) 0.26848(18) 0.35518(9) 0.0585(3) Uani d . 1 . . C
  H3A 0.521(2) 0.250(2) 0.2987(11) 0.071(4) Uiso d . 1 . . H
  H3B 0.727(3) 0.2323(19) 0.3576(10) 0.070(4) Uiso d . 1 . . H
  C4 0.59889(18) 0.45017(18) 0.37077(8) 0.0555(3) Uani d . 1 . . C
  H4A 0.657(2) 0.500(2) 0.3293(10) 0.072(5) Uiso d . 1 . . H
  H4B 0.687(2) 0.4746(19) 0.4231(10) 0.068(4) Uiso d . 1 . . H
  C5 0.41259(17) 0.53761(15) 0.37033(7) 0.0489(3) Uani d . 1 . . C
  H5 0.3637(17) 0.5116(16) 0.4222(8) 0.046(3) Uiso d . 1 . . H
  C6 0.2574(2) 0.49609(18) 0.29779(8) 0.0558(3) Uani d . 1 . . C
  H6A 0.3145(19) 0.4547(18) 0.2531(9) 0.056(4) Uiso d . 1 . . H
  H6B 0.200(2) 0.5979(19) 0.2809(9) 0.060(4) Uiso d . 1 . . H
  C7 0.10627(19) 0.37962(17) 0.31626(8) 0.0572(3) Uani d . 1 . . C
  H7A 0.006(2) 0.374(2) 0.2685(10) 0.067(4) Uiso d . 1 . . H
  H7B 0.047(2) 0.428(2) 0.3605(10) 0.070(4) Uiso d . 1 . . H
  C8 0.1683(2) 0.20566(16) 0.33935(8) 0.0549(3) Uani d . 1 . . C
  H8A 0.056(2) 0.1459(18) 0.3437(9) 0.058(4) Uiso d . 1 . . H
  H8B 0.226(2) 0.155(2) 0.2963(10) 0.074(5) Uiso d . 1 . . H
  C9 0.0259(3) 0.2033(3) 0.56600(11) 0.0749(5) Uani d . 1 . . C
  H9A -0.102(4) 0.216(3) 0.5638(13) 0.105(7) Uiso d . 1 . . H
  H9B 0.065(4) 0.086(4) 0.5852(17) 0.144(10) Uiso d . 1 . . H
  H9C 0.101(3) 0.273(3) 0.6079(15) 0.109(7) 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 0.0494(6) 0.0503(5) 0.0522(5) -0.0028(4) 0.0043(4) 0.0049(4)
  O1 0.0506(5) 0.0862(7) 0.0590(5) -0.0020(5) 0.0111(4) 0.0068(5)
  O2 0.0746(7) 0.0494(5) 0.0634(6) -0.0075(4) -0.0046(5) 0.0048(4)
  C1 0.0512(6) 0.0411(5) 0.0514(6) -0.0034(4) 0.0042(5) 0.0024(4)
  C2 0.0557(7) 0.0535(7) 0.0669(8) 0.0083(6) 0.0089(6) 0.0028(6)
  C3 0.0516(7) 0.0647(8) 0.0615(8) 0.0048(6) 0.0165(6) -0.0081(6)
  C4 0.0492(7) 0.0614(7) 0.0563(7) -0.0061(5) 0.0103(5) -0.0010(6)
  C5 0.0521(6) 0.0492(6) 0.0435(5) -0.0046(5) 0.0035(4) 0.0032(4)
  C6 0.0575(7) 0.0602(7) 0.0456(6) -0.0059(6) -0.0020(5) 0.0098(5)
  C7 0.0492(7) 0.0641(8) 0.0530(7) -0.0044(6) -0.0057(5) 0.0091(6)
  C8 0.0554(7) 0.0568(7) 0.0496(6) -0.0103(6) 0.0010(5) -0.0020(5)
  C9 0.0711(10) 0.0911(12) 0.0670(9) -0.0178(9) 0.0247(8) -0.0061(8)
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 C1 . 1.2775(16) ?
  N1 O1 . 1.4142(15) ?
  O1 C9 . 1.4195(19) ?
  O2 C5 . 1.4277(17) ?
  O2 H2 . 0.82(2) ?
  C1 C2 . 1.4933(19) ?
  C1 C8 . 1.5040(17) ?
  C2 C3 . 1.524(2) ?
  C2 H2B . 0.938(19) ?
  C2 H2C . 0.989(18) ?
  C3 C4 . 1.513(2) ?
  C3 H3A . 1.000(18) ?
  C3 H3B . 0.999(18) ?
  C4 C5 . 1.5227(18) ?
  C4 H4A . 0.956(16) ?
  C4 H4B . 1.000(16) ?
  C5 C6 . 1.5274(17) ?
  C5 H5 . 1.007(13) ?
  C6 C7 . 1.5215(19) ?
  C6 H6A . 0.969(15) ?
  C6 H6B . 0.954(16) ?
  C7 C8 . 1.525(2) ?
  C7 H7A . 0.971(16) ?
  C7 H7B . 0.993(17) ?
  C8 H8A . 0.963(15) ?
  C8 H8B . 0.980(17) ?
  C9 H9A . 0.92(3) ?
  C9 H9B . 1.04(3) ?
  C9 H9C . 0.98(3) ?
_cod_database_code 2008401