#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006114.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_2006114
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  634
_journal_page_last  637
_publ_section_title
;
Heterocyclic N-Acetoxyarylamines, Models for the Putative Ultimate
Carcinogens of Aromatic Amines: 2-Acetoxyamino-5-phenylpyridine
and 2-Acetoxyaminopyridine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
 ' William H. Ojala'
 ' Ramaswamy A. Iyer'
 ' Patrick E. Hanna'
 ' William B. Gleason'
_chemical_formula_moiety  'C7 H8 N2 O2 '
_chemical_formula_sum            'C7 H8 N2 O2'
_[local]_cod_chemical_formula_sum_orig 'C7 H8 N2 O2 '
_chemical_formula_weight  152.15
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 '   +x,   +y,   +z'
 '   -x,1/2+y,1/2-z'
 '   -x,   -y,   -z'
 '   +x,1/2-y,1/2+z'
_cell_length_a  9.4320(10)
_cell_length_b  5.472(2)
_cell_length_c  14.9983(9)
_cell_angle_alpha  90
_cell_angle_beta  101.657(7)
_cell_angle_gamma  90
_cell_volume  758.1(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.333
_diffrn_ambient_temperature  ' 173 (2)'
_refine_ls_R_factor_obs   .0359
_refine_ls_wR_factor_obs   .0362
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_calc_attached_atom
 O1  .1821(2)  .0421(3)  .57348(9)  .0315(4) Uij ? ?
 O2  .3639(2)  .1846(3)  .68240(11)  .0479(5) Uij ? ?
 N1  -.1097(2)  .4304(3)  .58424(11)  .0282(5) Uij ? ?
 N2  .1122(2)  .2718(3)  .58049(12)  .0283(5) Uij ? ?
 C1  -.0195(2)  .2437(4)  .60835(12)  .0246(5) Uij ? ?
 C2  -.0487(2)  .0485(4)  .66150(14)  .0325(6) Uij ? ?
 C3  -.1790(3)  .0501(5)  .6903(2)  .0390(7) Uij ? ?
 C4  -.2740(2)  .2424(5)  .66595(15)  .0393(7) Uij ? ?
 C5  -.2352(2)  .4260(5)  .61394(14)  .0335(6) Uij ? ?
 C6  .3154(2)  .0286(4)  .62885(14)  .0305(6) Uij ? ?
 C7  .3852(3)  -.2074(5)  .6138(2)  .0377(7) Uij ? ?
 H2N  .108(2)  .346(5)  .5288(14)  .0338 Uij ? ?
 H2  .015(2)  -.075(4)  .6780(10)
   .0390 Uij ? ?
 H3  -.201(2)  -.084(5)  .7260(10)
 .0456 Uij ? ?
 H4  -.368(2)  .246(4)  .6850(10)
   .0457 Uij ? ?
 H5  -.302(2)  .564(4)  .5930(10)
   .0418 Uij ? ?
 H7A  .326(3)  -.345(5)  .6120(10)
 .0454 Uij ? ?
 H7B  .472(2)  -.221(4)  .6570(10)
 .0454 Uij ? ?
 H7C  .408(2)  -.204(5)  .555(2)  .0454 Uij ? ?
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
 O1  .0314(8)  .0282(9)  .0313(8)  .0082(7)  -.0026(6)  -.0043(7)
 O2  .0346(9)  .0440(10)
   .0590(10)
   .0053(8)  -.0061(8)  -.0159(9)
 N1  .0279(9)  .0280(10)
   .0286(9)  .0021(8)  .0052(7)  .0002(8)
 N2  .0267(9)  .0250(10)
   .0324(10)  .0059(8)  .0043(8)  .0055(8)
 C1  .0270(10)
  .0240(10)
  .0201(10)  -.0012(10)  .0005(8)  -.0024(9)
 C2  .0380(10)
  .0270(10)
  .0290(10)
  -.0010(10)
   -.0004(10)  .0046(10)
 C3  .0470(10)
  .0390(10)
  .0300(10)
  -.0160(10)
   .0060(10)
   .0020(10)
 C4  .0300(10)
  .056(2)  .0330(10)
  -.0100(10)
   .0090(10)  -.0070(10)
 C5  .0290(10)
  .0370(10)
  .0340(10)
  .0020(10)
  .0057(9)  -.0030(10)
 C6  .0240(10)
  .0330(10)
  .0330(10)
  .0011(10)  .0034(9)  .0010(10)
 C7  .0340(10)
  .0380(10)
  .0390(10)
  .0100(10)
  .0020(10)
  -.0040(10)
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
 O1 N2 ? ? 1.433(2) yes
 O1 C6 ? ? 1.361(2) yes
 O2 C6 ? ? 1.198(3) yes
 N1 C1 ? ? 1.332(3) yes
 N1 C5 ? ? 1.346(3) yes
 N2 C1 ? ? 1.397(3) yes
 N2 H2N ? ?  .87(2) no
 C1 C2 ? ? 1.393(3) yes
 C2 C3 ? ? 1.383(3) yes
 C2 H2 ? ?  .90(2) no
 C3 C4 ? ? 1.383(4) yes
 C3 H3 ? ?  .95(2) no
 C4 C5 ? ? 1.366(3) yes
 C4 H4 ? ?  .98(2) no
 C5 H5 ? ?  .99(2) no
 C6 C7 ? ? 1.487(3) yes
 C7 H7A ? ?  .94(3) no
 C7 H7B ? ?  .94(2) no
 C7 H7C ? ?  .94(2) no
_cod_database_code 2006114