#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008367.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_2008367
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  579
_journal_page_last  581
_publ_section_title
;
2-Acetylamino-6-methylpyridine N-oxide monohydrate
;
loop_
_publ_author_name
  'Shyamaprasad Goswami'
  'Kumaresh Ghosh'
  'Ajit Kumar Mahapatra'
  'Gur Dayal Nigam'
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
_chemical_formula_sum  'C8 H12 N2 O3'
_chemical_formula_iupac  'C8 H10 N2 O2,H2 O'
_chemical_formula_weight  184.20
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.1276(6)
_cell_length_b  7.8860(6)
_cell_length_c  8.9938(7)
_cell_angle_alpha  100.143(2)
_cell_angle_beta  91.493(2)
_cell_angle_gamma  110.9720(10)
_cell_volume  462.47(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.323
_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
  O1 0.38168(17) 0.78512(13) 0.38537(11) 0.0527(3) Uani d . 1 . . O
  O2 0.2021(2) 0.72978(17) 0.88469(12) 0.0712(4) Uani d . 1 . . O
  O3 0.1230(3) 0.8634(2) 0.18875(18) 0.0752(4) Uani d . 1 . . O
  N1 0.31208(16) 0.62365(15) 0.42950(12) 0.0428(3) Uani d . 1 . . N
  N2 0.31271(19) 0.80037(17) 0.66086(13) 0.0465(3) Uani d . 1 . . N
  C1 0.2808(2) 0.4624(2) 0.32906(17) 0.0483(3) Uani d . 1 . . C
  C2 0.2099(2) 0.2980(2) 0.3793(2) 0.0556(4) Uani d . 1 . . C
  C3 0.1677(2) 0.2955(2) 0.5274(2) 0.0573(4) Uani d . 1 . . C
  C4 0.1975(2) 0.4583(2) 0.62801(18) 0.0516(3) Uani d . 1 . . C
  C5 0.27204(19) 0.62381(19) 0.57748(15) 0.0431(3) Uani d . 1 . . C
  C6 0.2702(2) 0.8452(2) 0.80674(15) 0.0487(3) Uani d . 1 . . C
  C7 0.3099(3) 1.0459(2) 0.8614(2) 0.0599(4) Uani d . 1 . . C
  C8 0.3251(4) 0.4764(3) 0.1700(2) 0.0653(5) Uani d . 1 . . C
  H1O3 0.197(4) 0.839(3) 0.253(3) 0.091(8) Uiso d . 1 . . H
  H2O3 0.128(5) 0.810(4) 0.098(4) 0.111(9) Uiso d . 1 . . H
  H1N2 0.364(3) 0.890(3) 0.608(2) 0.060(5) Uiso d . 1 . . H
  H2 0.190(3) 0.189(3) 0.305(3) 0.070(5) Uiso d . 1 . . H
  H3 0.117(4) 0.181(3) 0.562(3) 0.085(7) Uiso d . 1 . . H
  H4 0.166(3) 0.462(2) 0.730(2) 0.054(4) Uiso d . 1 . . H
  H7A 0.196(6) 1.075(4) 0.847(4) 0.129(11) Uiso d . 1 . . H
  H7B 0.362(5) 1.079(4) 0.965(4) 0.120(9) Uiso d . 1 . . H
  H7C 0.403(5) 1.119(4) 0.809(4) 0.123(10) Uiso d . 1 . . H
  H8A 0.285(3) 0.358(3) 0.114(3) 0.082(6) Uiso d . 1 . . H
  H8B 0.461(4) 0.554(4) 0.164(3) 0.094(8) Uiso d . 1 . . H
  H8C 0.248(4) 0.541(3) 0.129(3) 0.089(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
  O1 0.0674(7) 0.0446(5) 0.0416(5) 0.0145(5) 0.0102(4) 0.0094(4)
  O2 0.1005(10) 0.0643(7) 0.0430(6) 0.0211(7) 0.0179(6) 0.0142(5)
  O3 0.1020(11) 0.0843(10) 0.0578(7) 0.0550(9) 0.0166(7) 0.0158(7)
  N1 0.0421(6) 0.0419(6) 0.0416(6) 0.0137(5) 0.0036(4) 0.0052(4)
  N2 0.0505(6) 0.0450(6) 0.0389(5) 0.0122(5) 0.0082(4) 0.0064(5)
  C1 0.0460(7) 0.0463(7) 0.0491(7) 0.0175(6) 0.0033(5) -0.0004(6)
  C2 0.0509(8) 0.0450(8) 0.0657(9) 0.0166(6) 0.0009(7) 0.0009(7)
  C3 0.0533(8) 0.0456(8) 0.0716(10) 0.0144(6) 0.0038(7) 0.0166(7)
  C4 0.0493(8) 0.0527(8) 0.0517(8) 0.0153(6) 0.0054(6) 0.0148(6)
  C5 0.0379(6) 0.0472(7) 0.0408(6) 0.0130(5) 0.0020(5) 0.0063(5)
  C6 0.0478(7) 0.0564(8) 0.0374(6) 0.0156(6) 0.0031(5) 0.0059(6)
  C7 0.0705(11) 0.0572(9) 0.0477(8) 0.0210(8) 0.0133(7) 0.0036(7)
  C8 0.0830(13) 0.0570(9) 0.0486(8) 0.0233(9) 0.0110(8) -0.0039(7)
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
  O1 N1 . 1.3271(14) yes
  O2 C6 . 1.2171(18) yes
  N1 C1 . 1.3654(18) yes
  N1 C5 . 1.3683(17) yes
  N2 C6 . 1.3682(17) yes
  N2 C5 . 1.3845(18) yes
  C1 C2 . 1.375(2) ?
  C1 C8 . 1.487(2) ?
  C2 C3 . 1.375(3) ?
  C3 C4 . 1.377(2) ?
  C4 C5 . 1.385(2) ?
  C6 C7 . 1.492(2) ?