#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008129.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_2008129
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  234
_journal_page_last  236
_publ_section_title
;
para-Acetoxyacetanilide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Finnie, Stuart'
  'Kennedy, Alan R.'
  'Prasad, Korlakunte V. R.'
  'Ristic, Radoljub I.'
  'Sheen, David B.'
  'Sherwood, John N.'
_chemical_formula_moiety  'C10 H11 N O3'
_chemical_formula_sum  'C10 H11 N O3'
_chemical_formula_weight  193.20
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  7.2264(9)
_cell_length_b  8.0250(18)
_cell_length_c  16.5902(12)
_cell_angle_alpha  90
_cell_angle_beta  92.052(8)
_cell_angle_gamma  90
_cell_volume  961.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.335
_diffrn_ambient_temperature  295
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 0.85064(19) 0.48268(17) 0.14629(8) 0.0610(4) Uani d . 1 . . O
  O2 0.74538(18) 0.28357(19) 0.22584(8) 0.0587(4) Uani d . 1 . . O
  O3 1.33891(18) 0.36852(17) 0.53004(8) 0.0570(4) Uani d . 1 . . O
  N1 1.4043(2) 0.2456(2) 0.41091(10) 0.0501(4) Uani d . 1 . . N
  C1 0.5499(3) 0.3664(3) 0.11799(13) 0.0620(6) Uani d . 1 . . C
  H1A 0.5181 0.4677 0.0900 0.093 Uiso calc R 1 . . H
  H1B 0.4555 0.3403 0.1553 0.093 Uiso calc R 1 . . H
  H1C 0.5595 0.2772 0.0798 0.093 Uiso calc R 1 . . H
  C2 0.7302(3) 0.3880(2) 0.16277(11) 0.0468(4) Uani d . 1 . . C
  C3 0.9153(2) 0.2843(3) 0.27099(11) 0.0499(5) Uani d . 1 . . C
  C4 0.9278(3) 0.3710(3) 0.34193(12) 0.0532(5) Uani d . 1 . . C
  C5 1.0893(3) 0.3620(2) 0.38963(13) 0.0507(5) Uani d . 1 . . C
  C6 1.2373(2) 0.2660(2) 0.36490(11) 0.0453(5) Uani d . 1 . . C
  C7 1.2212(3) 0.1813(3) 0.29181(11) 0.0506(5) Uani d . 1 . . C
  C8 1.0602(3) 0.1896(3) 0.24494(12) 0.0546(5) Uani d . 1 . . C
  C9 1.4451(2) 0.2905(2) 0.48847(11) 0.0457(4) Uani d . 1 . . C
  C10 1.6323(3) 0.2337(3) 0.51985(13) 0.0552(5) Uani d . 1 . . C
  H10A 1.6920 0.3228 0.5493 0.083 Uiso calc R 1 . . H
  H10B 1.7064 0.2024 0.4754 0.083 Uiso calc R 1 . . H
  H10C 1.6181 0.1396 0.5548 0.083 Uiso calc R 1 . . H
  H4 0.824(3) 0.439(3) 0.3597(12) 0.065(6) Uiso d . 1 . . H
  H5 1.102(3) 0.418(3) 0.4419(12) 0.060(6) Uiso d . 1 . . H
  H7 1.321(3) 0.116(3) 0.2765(12) 0.060(6) Uiso d . 1 . . H
  H8 1.048(3) 0.135(3) 0.1964(14) 0.066(6) Uiso d . 1 . . H
  H1N 1.485(3) 0.182(3) 0.3891(13) 0.062(6) 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 0.0593(9) 0.0559(8) 0.0672(9) -0.0093(7) -0.0054(7) 0.0145(7)
  O2 0.0441(7) 0.0707(9) 0.0602(9) -0.0130(7) -0.0120(6) 0.0187(7)
  O3 0.0542(8) 0.0635(9) 0.0535(8) 0.0058(7) 0.0037(6) -0.0029(7)
  N1 0.0430(9) 0.0558(10) 0.0511(10) 0.0077(7) -0.0049(7) -0.0068(7)
  C1 0.0468(11) 0.0722(14) 0.0657(13) 0.0089(10) -0.0137(9) -0.0048(11)
  C2 0.0458(10) 0.0459(10) 0.0484(10) 0.0034(8) -0.0019(8) -0.0014(8)
  C3 0.0415(10) 0.0556(11) 0.0521(11) -0.0080(8) -0.0063(8) 0.0144(9)
  C4 0.0427(10) 0.0536(11) 0.0632(13) 0.0006(9) 0.0000(9) 0.0054(10)
  C5 0.0463(11) 0.0488(11) 0.0567(11) 0.0033(8) -0.0035(9) -0.0029(9)
  C6 0.0426(10) 0.0452(10) 0.0476(11) -0.0009(8) -0.0030(8) 0.0047(8)
  C7 0.0489(11) 0.0568(11) 0.0461(11) 0.0045(9) 0.0016(9) 0.0000(9)
  C8 0.0566(12) 0.0631(12) 0.0438(11) -0.0047(10) -0.0026(9) 0.0029(10)
  C9 0.0434(10) 0.0435(10) 0.0498(11) -0.0024(8) -0.0021(8) 0.0041(8)
  C10 0.0492(11) 0.0630(13) 0.0525(11) 0.0013(9) -0.0080(9) 0.0013(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
  O1 C2 . 1.195(2) yes
  O2 C2 . 1.342(2) yes
  O2 C3 . 1.415(2) yes
  O3 C9 . 1.222(2) yes
  N1 C9 . 1.358(3) yes
  N1 C6 . 1.414(2) yes
  C1 C2 . 1.487(3) yes
  C3 C4 . 1.368(3) ?
  C3 C8 . 1.376(3) ?
  C4 C5 . 1.388(3) ?
  C5 C6 . 1.392(3) ?
  C6 C7 . 1.391(3) ?
  C7 C8 . 1.377(3) ?
  C9 C10 . 1.503(3) yes
_cod_database_code 2008129