#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008971.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_2008971
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1565
_journal_page_last  1567
_publ_section_title
;
Isoquinoline
;
loop_
_publ_author_name
  'Hensen, Karl'
  'Mayr-Stein, Ralf'
  'Bolte, Michael'
_chemical_formula_sum  'C9 H7 N'
_chemical_formula_weight  129.16
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.839(2)
_cell_length_b  5.9900(10)
_cell_length_c  8.244(2)
_cell_angle_alpha  90.00
_cell_angle_beta  116.880(10)
_cell_angle_gamma  90.00
_cell_volume  345.28(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.242
_diffrn_ambient_temperature  173(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 0.73107(14) 0.65467(18) 0.62301(14) 0.0388(3) Uani d . 1 . . C
  H1 0.788(2) 0.804(3) 0.6105(19) 0.052(4) Uiso d . 1 . . H
  C2 0.83598(13) 0.5109(2) 0.76036(13) 0.0456(3) Uani d P 0.50 . . C
  H2 0.963(4) 0.562(4) 0.847(3) 0.037(6) Uiso d P 0.50 . . H
  N2 0.83598(13) 0.5109(2) 0.76036(13) 0.0456(3) Uani d P 0.50 . . N
  C3 0.75575(15) 0.30850(19) 0.77331(13) 0.0424(3) Uani d . 1 . . C
  H3 0.831(2) 0.203(3) 0.871(2) 0.069(5) Uiso d . 1 . . H
  C4 0.57319(15) 0.24817(16) 0.65165(12) 0.0363(3) Uani d . 1 . . C
  H4 0.519(2) 0.105(3) 0.664(2) 0.051(4) Uiso d . 1 . . H
  C5 0.45989(11) 0.39596(14) 0.50750(11) 0.0284(2) Uani d . 1 . . C
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 0.0339(5) 0.0425(5) 0.0415(5) -0.0095(4) 0.0183(4) -0.0110(4)
  C2 0.0345(5) 0.0563(6) 0.0387(5) -0.0003(4) 0.0100(4) -0.0075(4)
  N2 0.0345(5) 0.0563(6) 0.0387(5) -0.0003(4) 0.0100(4) -0.0075(4)
  C3 0.0457(5) 0.0467(6) 0.0307(5) 0.0136(4) 0.0137(4) 0.0070(4)
  C4 0.0488(5) 0.0321(5) 0.0348(5) 0.0031(4) 0.0248(4) 0.0029(3)
  C5 0.0315(4) 0.0299(4) 0.0267(4) -0.0023(3) 0.0159(3) -0.0037(3)
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 C2 . 1.3631(16) y
  C1 C5 3_666 1.4261(13) y
  C1 H1 . 1.024(16) ?
  C2 C3 . 1.3919(17) y
  C2 H2 . 0.98(3) ?
  C3 C4 . 1.3736(15) y
  C3 H3 . 0.986(18) ?
  C4 C5 . 1.4249(13) y
  C4 H4 . 0.985(16) ?
  C5 C1 3_666 1.4261(13) ?
  C5 C5 3_666 1.4265(16) y