#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101562.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_8101562
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Crystal structure of 3-(1'-nitropropyl)isobenzofuran-1(3H)-one.
;
loop_
_publ_author_name
  'Kakou-Yao, R.'
  'Saba, A.'
  'Ebby, N.'
  'Pierrot, M.'
  'Aycard, J. P.'
_chemical_formula_sum  'C11 H11 N1 O4'
_chemical_formula_weight  221.21
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_cell_setting 'Monoclinic'
_cell_length_a  8.861(1)
_cell_length_b  11.794(1)
_cell_length_c  10.891(1)
_cell_angle_alpha  90.000(1)
_cell_angle_beta  103.682(1)
_cell_angle_gamma  90.000(1)
_cell_volume  1105.9(3)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.33
_cell_measurement_temperature  298
_refine_ls_R_factor_obs  0.089
_refine_ls_wR_factor_obs  0.171
loop_
_symmetry_equiv_pos_as_xyz
 +X,+Y,+Z
 -X,-Y,-Z
 -X,+Y+1/2,-Z+1/2
 +X,-Y+1/2,+Z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 C5  0.1842(1)  0.10262(8)  0.06252(8)  0.0521(4)  1.00 Uani
 C6  0.1361(1)  0.22444(8)  0.05477(8)  0.0559(4)  1.00 Uani
 O7  0.04958(8)  0.23718(6)  0.14981(8)  0.0709(4)  1.00 Uani
 N12  0.3997(1)  0.27009(7)  0.18078(9)  0.0674(4)  1.00 Uani
 C14  0.2681(1)  0.31077(8)  0.07381(9)  0.0606(5)  1.00 Uani
 O10  -0.0221(1)  0.13178(8)  0.29641(9)  0.0979(5)  1.00 Uani
 C1  0.1515(1)  -0.06133(9)  0.1868(1)  0.0713(5)  1.00 Uani
 C9  0.1266(1)  0.05220(8)  0.15631(8)  0.0562(4)  1.00 Uani
 C8  0.0443(1)  0.13747(9)  0.21218(9)  0.0659(5)  1.00 Uani
 C4  0.2677(1)  0.0408(1)  -0.0062(1)  0.0702(5)  1.00 Uani
 O11  0.3801(1)  0.26458(8)  0.28545(8)  0.0912(5)  1.00 Uani
 C15  0.2222(1)  0.42980(9)  0.1009(1)  0.0785(6)  1.00 Uani
 O13  0.5218(1)  0.2455(1)  0.1536(1)  0.1112(6)  1.00 Uani
 C3  0.2905(1)  -0.0743(1)  0.0250(1)  0.0848(7)  1.00 Uani
 C2  0.2349(1)  -0.1230(1)  0.1190(1)  0.0833(7)  1.00 Uani
 C16  0.3452(2)  0.5163(1)  0.1121(2)  0.122(1)  1.00 Uani
 H6  0.07243  0.24014  -0.02783  0.05000  1.00 Uiso
 H14  0.30583  0.31607  -0.00169  0.05000  1.00 Uiso
 H1  0.11297  -0.09673  0.25266  0.05000  1.00 Uiso
 H4  0.30961  0.07239  -0.07228  0.05000  1.00 Uiso
 H15A  0.13755  0.45420  0.03367  0.05000  1.00 Uiso
 H15B  0.19025  0.43040  0.17917  0.05000  1.00 Uiso
 H3  0.34885  -0.11904  -0.02120  0.05000  1.00 Uiso
 H2  0.25208  -0.20212  0.13777  0.05000  1.00 Uiso
 H16A  0.30687  0.58943  0.12911  0.05000  1.00 Uiso
 H16B  0.37857  0.51933  0.03451  0.05000  1.00 Uiso
 H16C  0.43127  0.49553  0.18001  0.05000  1.00 Uiso
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
 C5  0.0499(5)  0.0498(5)  0.0514(4)  -.0003(3)  0.0040(3)  -.0087(3)
 C6  0.0567(5)  0.0514(5)  0.0556(5)  0.0023(4)  0.0107(4)  -.0014(3)
 O7  0.0631(5)  0.0537(4)  0.0938(5)  0.0003(3)  0.0287(4)  -.0128(3)
 N12  0.0649(6)  0.0580(5)  0.0742(6)  -.0033(4)  0.0118(4)  -.0166(4)
 C14  0.0655(6)  0.0504(5)  0.0628(5)  0.0021(4)  0.0176(4)  -.0006(4)
 O10  0.1092(7)  0.0961(7)  0.0904(6)  -.0310(5)  0.0554(5)  -.0263(4)
 C1  0.0774(7)  0.0556(6)  0.0731(6)  -.0088(5)  0.0047(5)  0.0033(4)
 C9  0.0583(5)  0.0503(5)  0.0552(5)  -.0052(4)  0.0075(4)  -.0044(3)
 C8  0.0674(6)  0.0652(6)  0.0631(6)  -.0143(5)  0.0234(4)  -.0111(4)
 C4  0.0684(6)  0.0684(7)  0.0711(6)  0.0012(5)  0.0218(5)  -.0163(5)
 O11  0.0922(7)  0.1052(7)  0.0693(5)  -.0032(5)  0.0109(4)  0.0025(4)
 C15  0.0842(8)  0.0489(6)  0.0990(8)  0.0063(5)  0.0303(6)  -.0028(5)
 O13  0.0689(6)  0.1313(9)  0.1254(8)  0.0214(5)  0.0140(5)  -.0393(6)
 C3  0.0650(7)  0.0667(7)  0.115(1)  0.0089(5)  0.0136(6)  -.0293(7)
 C2  0.0685(7)  0.0520(6)  0.117(1)  0.0061(5)  -.0058(7)  -.0025(6)
 C16  0.129(1)  0.0551(8)  0.181(2)  -.0095(8)  0.074(1)  -.0169(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 C5  C6  1.495(2) . . ?
 C5  C9  1.380(2) . . ?
 C5  C4  1.379(2) . . ?
 C6  O7  1.434(2) . . ?
 C6  C14  1.527(2) . . ?
 O7  C8  1.364(2) . . ?
 N12  C14  1.518(2) . . ?
 N12  O11  1.195(2) . . ?
 N12  O13  1.222(2) . . ?
 C14  C15  1.510(2) . . ?
 O10  C8  1.203(2) . . ?
 C1  C9  1.384(2) . . ?
 C1  C2  1.371(2) . . ?
 C9  C8  1.457(2) . . ?
 C4  C3  1.403(2) . . ?
 C15  C16  1.476(2) . . ?
 C3  C2  1.364(2) . . ?