#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200227.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_2200227
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o326
_journal_page_last  o327
_publ_section_title
;
2-Butanoyloxy-5-nitrotropone
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Kubo, Kanji '
  ' Tsuruta, Tetsuya '
  'Mori, Akira'
_chemical_formula_moiety  'C11 H11 N O5'
_chemical_formula_sum  'C11 H11 N O5'
_chemical_formula_weight  237.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  12.8585(14)
_cell_length_b  10.7092(11)
_cell_length_c  8.3657(14)
_cell_angle_alpha  90.00
_cell_angle_beta  103.052(11)
_cell_angle_gamma  90.00
_cell_volume  1122.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.404
_diffrn_ambient_temperature  296(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  .2129(2)  .1110(3)  .4515(4)  .0569(8) Uani d . 1 . . N
  O1  .66475(19)  .2185(2)  .7017(3)  .0744(8) Uani d . 1 . . O
  O2  .65022(17)  -.0067(2)  .8162(3)  .0640(7) Uani d . 1 . . O
  O3  .15680(19)  .0242(2)  .4730(4)  .0788(9) Uani d . 1 . . O
  O4  .18189(18)  .1968(2)  .3565(3)  .0739(8) Uani d . 1 . . O
  O5  .6630(2)  .1186(3) 1.0328(3)  .0863(9) Uani d . 1 . . O
  C1  .5734(3)  .1770(3)  .6764(4)  .0522(9) Uani d . 1 . . C
  C2  .5561(3)  .0518(3)  .7365(4)  .0487(8) Uani d . 1 . . C
  C3  .4674(2)  -.0177(3)  .7161(4)  .0544(9) Uani d . 1 . . C
  H3  .4760  -.0947  .7688  .065 Uiso calc R 1 . . H
  C4  .3627(2)  .0088(3)  .6261(4)  .0494(8) Uani d . 1 . . C
  H4  .3126  -.0541  .6242  .059 Uiso calc R 1 . . H
  C5  .3266(2)  .1128(3)  .5436(4)  .0452(8) Uani d . 1 . . C
  C6  .3820(3)  .2241(3)  .5300(4)  .0615(10) Uani d . 1 . . C
  H6  .3409  .2877  .4719  .074 Uiso calc R 1 . . H
  C7  .4855(3)  .2521(3)  .5882(5)  .0663(10) Uani d . 1 . . C
  H7  .5037  .3338  .5685  .080 Uiso calc R 1 . . H
  C8  .7031(3)  .0443(4)  .9621(5)  .0616(10) Uani d . 1 . . C
  C9  .8117(3)  -.0124(4) 1.0177(6)  .0858(13) Uani d . 1 . . C
  H9A  .8060  -.0867 1.0816  .103 Uiso calc R 1 . . H
  H9B  .8371  -.0381  .9221  .103 Uiso calc R 1 . . H
  C10  .8914(4)  .0733(7) 1.1180(5)  .116(2) Uani d . 1 . . C
  H10A  .8634  .1045 1.2087  .139 Uiso calc R 1 . . H
  H10B  .9559  .0267 1.1637  .139 Uiso calc R 1 . . H
  C11  .9185(4)  .1800(5) 1.0241(11)  .168(3) Uani d . 1 . . C
  H11A  .9697  .2321 1.0951  .252 Uiso calc R 1 . . H
  H11B  .8552  .2275  .9801  .252 Uiso calc R 1 . . H
  H11C  .9483  .1500  .9360  .252 Uiso calc R 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  .0477(17)  .0522(18)  .067(2)  .0098(16)  .0056(15)  -.0056(16)
  O1  .0505(14)  .083(2)  .0864(18)  -.0152(14)  .0078(13)  .0173(15)
  O2  .0486(13)  .0644(16)  .0716(16)  .0120(12)  -.0016(12)  .0002(13)
  O3  .0464(14)  .0535(16)  .129(2)  -.0075(13)  .0032(15)  .0043(15)
  O4  .0616(16)  .0751(19)  .0762(18)  .0141(14)  -.0031(13)  .0114(15)
  O5  .0777(19)  .122(3)  .0578(16)  .0102(18)  .0132(14)  -.0087(17)
  C1  .049(2)  .053(2)  .055(2)  -.0014(17)  .0129(17)  .0007(17)
  C2  .046(2)  .0495(19)  .050(2)  .0070(17)  .0095(16)  -.0001(16)
  C3  .048(2)  .047(2)  .067(2)  .0037(16)  .0113(17)  .0128(17)
  C4  .0438(18)  .0417(19)  .063(2)  -.0012(16)  .0124(16)  .0013(16)
  C5  .0383(17)  .0450(19)  .0530(19)  .0048(15)  .0117(15)  -.0034(17)
  C6  .053(2)  .042(2)  .086(3)  .0063(17)  .0066(19)  .0125(18)
  C7  .058(2)  .0401(18)  .098(3)  -.0049(18)  .012(2)  .013(2)
  C8  .057(2)  .070(3)  .054(2)  .003(2)  .0060(19)  .009(2)
  C9  .063(3)  .079(3)  .102(3)  .006(2)  -.011(2)  .019(2)
  C10  .063(3)  .202(6)  .074(3)  .012(4)  -.004(2)  -.034(4)
  C11  .086(4)  .085(4)  .318(10)  -.021(3)  .016(5)  -.023(5)
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 O3 . 1.215(3) no
  N1 O4 . 1.221(3) no
  N1 C5 . 1.491(4) no
  O1 C1 . 1.230(4) no
  O2 C8 . 1.370(4) ?
  O2 C2 . 1.392(3) no
  O5 C8 . 1.178(4) ?
  C1 C7 . 1.447(4) no
  C1 C2 . 1.466(5) no
  C2 C3 . 1.339(4) no
  C3 C4 . 1.415(4) no
  C3 H3 .  .9300 ?
  C4 C5 . 1.337(4) no
  C4 H4 .  .9300 ?
  C5 C6 . 1.406(4) no
  C6 C7 . 1.343(4) no
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.497(5) ?
  C9 C10 . 1.486(6) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 C11 . 1.473(8) ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
_cod_database_code 2200227