#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010700.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_2010700
_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  'C12 H17 N3 O3'
_chemical_formula_weight  251.29
_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  4.874(2)
_cell_length_b  11.002(5)
_cell_length_c  12.335(7)
_cell_angle_alpha  76.14
_cell_angle_beta  82.27
_cell_angle_gamma  86.99
_cell_volume  636.2(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.312
_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  -.0347(6)  .6295(2)  .2835(2)  .0274(6) Uani d . 1 . N
  H1  -.195(8)  .600(3)  .284(3)  .042(10) Uiso d . 1 . H
  N2  -.3423(5)  .8540(2)  .2790(2)  .0295(7) Uani d . 1 . N
  H2  -.360(7)  .805(3)  .234(3)  .034(9) Uiso d . 1 . H
  N3  .3315(5)  .6793(2)  .6190(2)  .0290(6) Uani d . 1 . N
  O1  .4166(4)  .6469(2)  .2084(2)  .0315(6) Uani d . 1 . O
  O2  .3298(5)  .7367(2)  .6937(2)  .0423(7) Uani d . 1 . O
  O3  .4865(5)  .5883(2)  .6140(2)  .0394(6) Uani d . 1 . O
  C1  -.0243(6)  .6980(3)  .3682(2)  .0250(7) Uani d . 1 . C
  C2  -.1940(6)  .8071(3)  .3661(2)  .0253(7) Uani d . 1 . C
  C3  -.1912(6)  .8669(3)  .4549(2)  .0275(7) Uani d . 1 . C
  H3  -.3051(6)  .9369(3)  .4574(2)  .033 Uiso calc R 1 . H
  C4  -.0241(6)  .8242(3)  .5380(3)  .0269(7) Uani d . 1 . C
  H4  -.0270(6)  .8641(3)  .5966(3)  .032 Uiso calc R 1 . H
  C5  .1480(6)  .7215(3)  .5336(2)  .0265(7) Uani d . 1 . C
  C6  .1445(6)  .6567(3)  .4503(2)  .0254(7) Uani d . 1 . C
  H6  .2562(6)  .5856(3)  .4502(2)  .031 Uiso calc R 1 . H
  C7  .1883(6)  .6034(3)  .2145(2)  .0255(7) Uani d . 1 . C
  C8  .1358(7)  .5140(3)  .1444(3)  .0371(8) Uani d . 1 . C
  H8A  -.0598(8)  .5098(17)  .1429(16)  .056 Uiso calc R 1 . H
  H8B  .208(4)  .4323(6)  .1767(12)  .056 Uiso calc R 1 . H
  H8C  .226(4)  .5430(12)  .0691(6)  .056 Uiso calc R 1 . H
  C9  -.5226(6)  .9636(3)  .2737(3)  .0281(7) Uani d . 1 . C
  H9A  -.4242(6) 1.0302(3)  .2900(3)  .034 Uiso calc R 1 . H
  H9B  -.6820(6)  .9438(3)  .3306(3)  .034 Uiso calc R 1 . H
  C10  -.6200(7) 1.0082(3)  .1590(3)  .0336(8) Uani d . 1 . C
  H10A  -.7209(7)  .9419(3)  .1435(3)  .040 Uiso calc R 1 . H
  H10B  -.4601(7) 1.0262(3)  .1022(3)  .040 Uiso calc R 1 . H
  C11  -.8049(8) 1.1246(3)  .1510(3)  .0406(9) Uani d . 1 . C
  H11A  -.9711(8) 1.1041(3)  .2041(3)  .049 Uiso calc R 1 . H
  H11C  -.7090(8) 1.1880(3)  .1733(3)  .049 Uiso calc R 1 . H
  C12  -.8886(9) 1.1791(4)  .0353(3)  .0557(11) Uani d . 1 . C
  H12A  -.969(5) 1.1150(8)  .0093(10)  .084 Uiso calc R 1 . H
  H12B  -.7284(14) 1.211(2)  -.0159(6)  .084 Uiso calc R 1 . H
  H12C -1.022(5) 1.2458(18)  .0388(6)  .084 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  .0175(14)  .0285(14)  .040(2)  -.0037(12)  -.0037(12)  -.0152(12)
  N2  .0260(15)  .0284(15)  .037(2)  -.0009(12)  -.0038(13)  -.0136(13)
  N3  .0235(15)  .0307(14)  .0325(15)  -.0070(12)  -.0010(12)  -.0071(12)
  O1  .0202(12)  .0377(13)  .0396(13)  -.0078(10)  -.0014(10)  -.0143(10)
  O2  .041(2)  .054(2)  .0396(14)  .0026(12)  -.0116(11)  -.0239(12)
  O3  .0376(15)  .0344(13)  .0486(15)  .0066(12)  -.0131(12)  -.0120(11)
  C1  .022(2)  .0235(15)  .031(2)  -.0059(13)  .0000(14)  -.0108(13)
  C2  .019(2)  .026(2)  .030(2)  -.0064(13)  .0023(13)  -.0071(13)
  C3  .023(2)  .0234(15)  .035(2)  .0000(13)  .0031(14)  -.0094(13)
  C4  .025(2)  .027(2)  .030(2)  -.0087(14)  .0000(14)  -.0101(13)
  C5  .022(2)  .028(2)  .027(2)  -.0062(13)  -.0007(13)  -.0019(13)
  C6  .019(2)  .0205(14)  .036(2)  -.0046(12)  .0029(14)  -.0086(13)
  C7  .023(2)  .024(2)  .030(2)  .0012(13)  -.0053(13)  -.0068(13)
  C8  .037(2)  .040(2)  .040(2)  -.001(2)  -.007(2)  -.020(2)
  C9  .024(2)  .025(2)  .034(2)  -.0032(14)  .0003(14)  -.0072(13)
  C10  .029(2)  .039(2)  .032(2)  -.001(2)  -.0023(15)  -.0085(15)
  C11  .040(2)  .041(2)  .040(2)  .007(2)  -.008(2)  -.008(2)
  C12  .059(3)  .056(2)  .047(2)  .014(2)  -.012(2)  -.004(2)
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 . . 1.351(4) no
  N1 C1 . . 1.434(4) no
  N2 C2 . . 1.359(4) no
  N2 C9 . . 1.448(4) no
  N3 O3 . . 1.231(3) no
  N3 O2 . . 1.234(3) no
  N3 C5 . . 1.449(4) no
  O1 C7 . . 1.221(4) no
  C1 C6 . . 1.369(4) no
  C1 C2 . . 1.418(4) no
  C2 C3 . . 1.408(4) no
  C3 C4 . . 1.374(4) no
  C4 C5 . . 1.379(4) no
  C5 C6 . . 1.386(4) no
  C7 C8 . . 1.507(4) no
  C9 C10 . . 1.514(4) no
  C10 C11 . . 1.518(5) no
  C11 C12 . . 1.512(5) no