#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011801.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_2011801
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  304
_journal_page_last  305
_publ_section_title
;
 1-Nitroindoline
;
loop_
_publ_author_name
  'Zaleski, Jacek'
  'Daszkiewicz, Zdzis\/law'
  'Kyzio\/l, Janusz B.'
_chemical_formula_moiety  'C8 H8 N2 O2'
_chemical_formula_sum  'C8 H8 N2 O2'
_chemical_formula_weight  164.16
_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  5.886(2)
_cell_length_b  8.402(3)
_cell_length_c  8.923(3)
_cell_angle_alpha  116.80(3)
_cell_angle_beta  104.04(3)
_cell_angle_gamma  92.53(3)
_cell_volume  376.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.450
_diffrn_ambient_temperature  295(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
  C1  .03253(18)  .76359(13)  .46292(13)  .0372(2) Uani d . 1 . . C
  C2  -.12229(18)  .70046(14)  .52725(13)  .0382(2) Uani d . 1 . . C
  C3  -.0669(2)  .75623(19)  .70445(15)  .0511(3) Uani d . 1 . . C
  C4  .1423(3)  .8750(2)  .81636(16)  .0586(3) Uani d . 1 . . C
  C5  .2939(2)  .93635(18)  .75082(17)  .0564(3) Uani d . 1 . . C
  C6  .2431(2)  .88204(16)  .57318(17)  .0494(3) Uani d . 1 . . C
  N7  -.06979(17)  .68569(14)  .28014(12)  .0463(2) Uani d . 1 . . N
  C8  -.3063(2)  .57703(19)  .21843(15)  .0490(3) Uani d . 1 . . C
  C9  -.3355(2)  .57295(17)  .38166(15)  .0458(3) Uani d . 1 . . C
  O11  .21270(19)  .81134(16)  .22450(14)  .0695(3) Uani d . 1 . . O
  O12  -.1192(2)  .65732(15)  .01832(12)  .0685(3) Uani d . 1 . . O
  N10  .0130(2)  .72110(15)  .16956(13)  .0514(3) Uani d . 1 . . N
  H3  -.175(3)  .716(2)  .753(2)  .082(5) Uiso d . 1 . . H
  H4  .185(3)  .911(3)  .936(3)  .088(6) Uiso d . 1 . . H
  H5  .439(3) 1.016(2)  .823(2)  .067(4) Uiso d . 1 . . H
  H6  .342(3)  .920(2)  .525(2)  .065(4) Uiso d . 1 . . H
  H9A  -.484(3)  .614(2)  .401(2)  .066(4) Uiso d . 1 . . H
  H8A  -.414(3)  .642(2)  .181(2)  .063(4) Uiso d . 1 . . H
  H9B  -.338(3)  .448(2)  .366(2)  .062(4) Uiso d . 1 . . H
  H8B  -.304(3)  .458(2)  .126(2)  .071(5) 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
  C1  .0391(5)  .0382(5)  .0365(5)  .0059(4)  .0108(4)  .0199(4)
  C2  .0392(5)  .0419(5)  .0365(5)  .0063(4)  .0115(4)  .0211(4)
  C3  .0562(7)  .0624(7)  .0393(6)  .0082(5)  .0157(5)  .0276(5)
  C4  .0661(8)  .0635(8)  .0348(6)  .0095(6)  .0053(5)  .0189(5)
  C5  .0521(7)  .0481(6)  .0487(7)  -.0018(5)  -.0026(5)  .0158(5)
  C6  .0446(6)  .0461(6)  .0551(7)  -.0021(5)  .0104(5)  .0252(5)
  N7  .0487(5)  .0566(6)  .0360(5)  -.0001(4)  .0124(4)  .0248(4)
  C8  .0462(6)  .0561(7)  .0384(5)  .0002(5)  .0041(4)  .0222(5)
  C9  .0393(5)  .0525(6)  .0448(6)  -.0001(4)  .0102(4)  .0242(5)
  O11  .0711(6)  .0838(7)  .0789(7)  .0095(5)  .0390(5)  .0518(6)
  O12  .1010(8)  .0766(7)  .0429(5)  .0260(6)  .0270(5)  .0373(5)
  N10  .0677(7)  .0572(6)  .0478(5)  .0199(5)  .0291(5)  .0337(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
  C1 C6 . 1.383(2) y
  C1 C2 . 1.3880(10)
  y
  C1 N7 . 1.4060(10)
  y
  C2 C3 . 1.376(2) y
  C2 C9 . 1.499(2) y
  C3 C4 . 1.381(2) y
  C4 C5 . 1.374(2) y
  C5 C6 . 1.384(2) y
  N7 N10 . 1.3360(10)
  y
  N7 C8 . 1.462(2) y
  C8 C9 . 1.523(2) y
  O11 N10 . 1.226(2) y
  O12 N10 . 1.231(2) y
  C3 H3 .  .98(2) ?
  C4 H4 .  .93(2) ?
  C5 H5 .  .94(2) ?
  C6 H6 .  .92(2) ?
  C8 H8A .  .95(2) ?
  C8 H8B .  .97(2) ?
  C9 H9A .  .98(2) ?
  C9 H9B .  .99(2) ?