#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200351.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_2200351
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o540
_journal_page_last  o541
_publ_section_title
;
 2'-Amino-5'-bromoacetophenone
;
loop_
_publ_author_name
  'Baker, L-J.'
  'Copp, Brent R.'
  'Rickard, Clifton E. F.'
_chemical_formula_moiety  'C8 H8 Br N O'
_chemical_formula_sum  'C8 H8 Br N O'
_chemical_formula_weight  214.06
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  21.9206(6)
_cell_length_b  7.3583(2)
_cell_length_c  5.0596(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  816.11(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  1.742
_diffrn_ambient_temperature  291(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
  Br1  .255652(11)  .64206(4)  .59019(16)  .06011(13) Uani d . 1 . . Br
  O  .45866(10)  .0319(3)  .3267(5)  .0659(6) Uani d . 1 . . O
  N  .47678(12)  .3284(3)  .0306(5)  .0576(8) Uani d . 1 . . N
  H0A  .4943  .3948  -.0869  .069 Uiso calc R 1 . . H
  H0B  .4915  .2234  .0695  .069 Uiso calc R 1 . . H
  C1  .39591(11)  .2922(3)  .3620(5)  .0366(5) Uani d . 1 . . C
  C2  .42563(12)  .3895(3)  .1552(5)  .0410(6) Uani d . 1 . . C
  C3  .40223(12)  .5615(3)  .0887(8)  .0495(6) Uani d . 1 . . C
  H3  .4216  .6283  -.0429  .059 Uiso calc R 1 . . H
  C4  .35225(15)  .6345(3)  .2094(7)  .0509(7) Uani d . 1 . . C
  H4  .3372  .7468  .1562  .061 Uiso calc R 1 . . H
  C5  .32405(11)  .5389(3)  .4135(5)  .0405(6) Uani d . 1 . . C
  C6  .34538(12)  .3710(3)  .4887(5)  .0394(6) Uani d . 1 . . C
  H6  .3261  .3087  .6252  .047 Uiso calc R 1 . . H
  C7  .41662(13)  .1078(3)  .4410(6)  .0434(6) Uani d . 1 . . C
  C8  .38463(14)  .0102(4)  .6626(6)  .0545(8) Uani d . 1 . . C
  H8A  .3994  -.1125  .6731  .082 Uiso calc R 1 . . H
  H8B  .3415  .0091  .6297  .082 Uiso calc R 1 . . H
  H8C  .3926  .0716  .8264  .082 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
  Br1  .05116(17)  .05745(19)  .0717(2)  .01507(10)  -.0028(3)  -.0056(2)
  O  .0722(15)  .0578(12)  .0676(15)  .0255(11)  .0149(12)  .0134(11)
  N  .0557(14)  .0569(13)  .060(2)  -.0011(11)  .0167(12)  .0099(11)
  C1  .0382(13)  .0334(12)  .0383(13)  -.0031(9)  -.0059(9)  .0020(10)
  C2  .0442(13)  .0383(12)  .0403(17)  -.0058(10)  -.0048(9)  .0008(10)
  C3  .0656(14)  .0394(12)  .0436(13)  -.0065(10)  -.004(2)  .0119(16)
  C4  .068(2)  .0339(14)  .0504(16)  .0036(11)  -.0113(14)  .0024(11)
  C5  .0415(13)  .0371(12)  .0431(14)  .0019(10)  -.0064(11)  -.0035(11)
  C6  .0394(13)  .0361(13)  .0428(14)  -.0039(9)  -.0032(10)  .0030(9)
  C7  .0498(16)  .0393(13)  .0410(15)  .0028(12)  -.0054(12)  .0023(12)
  C8  .0654(17)  .0376(13)  .061(2)  .0030(13)  .0046(13)  .0118(12)
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
  Br1 C5 . 1.903(3) ?
  O C7 . 1.223(3) ?
  N C2 . 1.363(4) ?
  N H0A .  .8600 ?
  N H0B .  .8600 ?
  C1 C6 . 1.405(3) ?
  C1 C2 . 1.425(3) ?
  C1 C7 . 1.485(3) ?
  C2 C3 . 1.407(3) ?
  C3 C4 . 1.364(4) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.394(4) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.375(3) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.505(4) ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  C8 H8C .  .9600 ?
_cod_database_code 2200351