#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010701.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_2010701
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  336
_journal_page_last  338
_publ_section_title
;
2-Amino derivatives of 5-nitrophenylacetamide
;
loop_
_publ_author_name
  'Clark, Ronald D.'
  'Romero, Angela'
  'Borbulevych, Oleg Ya.'
  'Antipin, Mikhail Yu.'
  'Nesterov, Vladimir N.'
  'Timofeeva, Tatiana V.'
_chemical_formula_sum  'C10 H13 N3 O3'
_chemical_formula_weight  223.23
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  4.7860(10)
_cell_length_b  13.030(3)
_cell_length_c  8.727(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.38(3)
_cell_angle_gamma  90.00
_cell_volume  542.6(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.366
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .2912(4)  .54479(12)  .3017(2)  .0407(4) Uani d . 1 . N
  H1  .4621  .54938  .2783  .049 Uiso calc R 1 . H
  N2  .5269(3)  .34733(13)  .3217(2)  .0454(4) Uani d . 1 . N
  N3  -.1198(4)  .4893(2)  .7870(2)  .0555(5) Uani d . 1 . N
  O1  -.1482(3)  .60305(14)  .2415(2)  .0596(5) Uani d . 1 . O
  O2  -.1281(5)  .4387(2)  .9037(2)  .0823(6) Uani d . 1 . O
  O3  -.2532(5)  .5688(2)  .7653(2)  .0778(6) Uani d . 1 . O
  C1  .2389(4)  .48048(14)  .4263(2)  .0358(4) Uani d . 1 . C
  C2  .3801(4)  .38400(14)  .4391(2)  .0383(5) Uani d . 1 . C
  C3  .3663(5)  .3309(2)  .5785(2)  .0466(5) Uani d . 1 . C
  H3  .466(5)  .270(2)  .587(3)  .047(6) Uiso d . 1 . H
  C4  .2093(5)  .3650(2)  .6919(2)  .0487(5) Uani d . 1 . C
  H4  .202(5)  .3304(19)  .786(3)  .057(7) Uiso d . 1 . H
  C5  .0549(4)  .45426(15)  .6696(2)  .0426(5) Uani d . 1 . C
  C6  .0735(4)  .5128(2)  .5380(2)  .0401(5) Uani d . 1 . C
  H6  -.013(5)  .580(2)  .533(2)  .047(6) Uiso d . 1 . H
  C7  .0984(4)  .59990(15)  .2154(2)  .0392(4) Uani d . 1 . C
  C8  .2085(5)  .6595(2)  .0866(3)  .0515(6) Uani d . 1 . C
  H8A  .242(8)  .723(4)  .121(4)  .107(13) Uiso d . 1 . H
  H8B  .075(6)  .659(2)  -.003(3)  .068(7) Uiso d . 1 . H
  H8C  .328(7)  .626(3)  .049(3)  .078(10) Uiso d . 1 . H
  C9  .7156(6)  .2615(2)  .3529(4)  .0611(6) Uani d . 1 . C
  H9A  .634(7)  .202(3)  .361(3)  .074(8) Uiso d . 1 . H
  H9B  .834(7)  .254(2)  .270(4)  .074(8) Uiso d . 1 . H
  H9C  .824(6)  .272(2)  .448(3)  .063(7) Uiso d . 1 . H
  C10  .4021(7)  .3476(3)  .1648(3)  .0623(6) Uani d . 1 . C
  H10A  .253(6)  .384(2)  .149(3)  .062(8) Uiso d . 1 . H
  H10B  .378(8)  .281(3)  .132(4)  .099(11) Uiso d . 1 . H
  H10C  .486(9)  .387(3)  .105(5)  .100(12) 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
  N1  .0228(8)  .0462(9)  .0544(9)  -.0014(7)  .0099(6)  .0119(8)
  N2  .0346(10)  .0441(9)  .0579(10)  .0028(7)  .0055(7)  -.0006(8)
  N3  .0509(12)  .0704(13)  .0462(10)  -.0069(10)  .0097(8)  -.0036(10)
  O1  .0222(9)  .0820(10)  .0750(10)  .0048(7)  .0074(6)  .0234(9)
  O2  .0970(15)  .1035(14)  .0497(10)  -.0010(12)  .0266(9)  .0111(10)
  O3  .0786(14)  .0907(14)  .0671(11)  .0254(11)  .0237(9)  -.0013(9)
  C1  .0269(9)  .0383(9)  .0421(10)  -.0052(8)  .0009(7)  .0045(8)
  C2  .0251(10)  .0390(10)  .0500(11)  -.0060(7)  -.0020(8)  .0025(8)
  C3  .0387(12)  .0453(11)  .0544(12)  -.0012(9)  -.0052(9)  .0087(9)
  C4  .0454(13)  .0573(13)  .0427(11)  -.0056(10)  -.0017(9)  .0100(10)
  C5  .0347(11)  .0528(12)  .0398(11)  -.0091(8)  .0000(8)  .0007(8)
  C6  .0308(11)  .0411(10)  .0483(11)  -.0038(8)  .0015(8)  -.0008(8)
  C7  .0291(12)  .0393(9)  .0489(10)  -.0012(8)  .0022(7)  .0035(8)
  C8  .0423(14)  .0601(15)  .0529(13)  .0035(11)  .0083(11)  .0146(11)
  C9  .0433(15)  .0532(14)  .086(2)  .0066(11)  .0003(13)  -.0095(12)
  C10  .060(2)  .073(2)  .0544(14)  .003(2)  .0082(11)  -.0004(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C7 . . 1.352(3) no
  N1 C1 . . 1.410(2) no
  N2 C2 . . 1.372(3) no
  N2 C9 . . 1.450(3) no
  N2 C10 . . 1.451(3) no
  N3 O2 . . 1.217(3) no
  N3 O3 . . 1.224(3) no
  N3 C5 . . 1.445(3) no
  O1 C7 . . 1.219(3) no
  C1 C6 . . 1.368(3) no
  C1 C2 . . 1.428(3) no
  C2 C3 . . 1.405(3) no
  C3 C4 . . 1.362(3) no
  C4 C5 . . 1.383(3) no
  C5 C6 . . 1.387(3) no
  C7 C8 . . 1.495(3) no