#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010458.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_2010458
_journal_name_full  'Acta Crystallographica'
_journal_year  1995
_journal_volume  C51
_journal_page_first  267
_journal_page_last  268
_publ_section_title
;
9(10H)-Acridone
;
loop_
_publ_author_name
  'Potts, Graham D.'
  'Jones, W.'
_chemical_name_common  9(10H)-ACRIDONE
_chemical_formula_moiety  'C13 H9 N O'
_chemical_formula_sum  'C13 H9 N O'
_chemical_formula_weight  195.21
_chemical_melting_point  >200C
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  4.5330(10)
_cell_length_b  16.537(3)
_cell_length_c  12.687(3)
_cell_angle_alpha  90.00
_cell_angle_beta  97.22(3)
_cell_angle_gamma  90.00
_cell_volume  943.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  569(2)
_exptl_crystal_density_diffrn  1.374
_diffrn_ambient_temperature  295(2)
_refine_ls_R_factor_obs  0.0543
_refine_ls_wR_factor_obs  0.1759
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
  N10 -0.0070(5) 0.23733(15) 0.2255(2) 0.0473(7) Uani d . 1 . N
  C14 -0.3202(6) 0.2200(2) 0.0597(2) 0.0414(7) Uani d . 1 . C
  C11 0.0230(6) 0.3362(2) 0.0888(2) 0.0419(7) Uani d . 1 . C
  C13 -0.2183(6) 0.1939(2) 0.1638(2) 0.0426(7) Uani d . 1 . C
  C9 -0.2017(6) 0.2928(2) 0.0185(2) 0.0441(7) Uani d . 1 . C
  C12 0.1149(6) 0.30593(15) 0.1917(2) 0.0400(7) Uani d . 1 . C
  C5 -0.3350(7) 0.1234(2) 0.2031(2) 0.0565(8) Uani d . 1 . C
  O1 -0.2819(5) 0.31831(12) -0.07342(13) 0.0641(7) Uani d . 1 . O
  C4 0.3352(6) 0.3476(2) 0.2584(2) 0.0511(8) Uani d . 1 . C
  C8 -0.5374(7) 0.1732(2) -0.0014(2) 0.0515(8) Uani d . 1 . C
  C1 0.1504(7) 0.4071(2) 0.0573(2) 0.0503(7) Uani d . 1 . C
  C2 0.3601(7) 0.4480(2) 0.1235(2) 0.0603(8) Uani d . 1 . C
  C7 -0.6469(7) 0.1050(2) 0.0375(3) 0.0644(9) Uani d . 1 . C
  C6 -0.5450(8) 0.0796(2) 0.1412(3) 0.0660(9) Uani d . 1 . C
  C3 0.4538(7) 0.4167(2) 0.2247(2) 0.0566(8) Uani d . 1 . C
  H8 -0.608(7)  0.1935(19) -0.070(3)  0.068(9) Uiso d . 1 . H
  H4 0.388(6)  0.3246(16) 0.325(3)  0.052(8) Uiso d . 1 . H
  H7 -0.805(6)  0.0736(17) -0.008(2)  0.056(8) Uiso d . 1 . H
  H3 0.595(7)  0.4428(19) 0.275(3)  0.066(9) Uiso d . 1 . H
  H2 0.462(7)  0.496(2)  0.105(2)  0.062(9) Uiso d . 1 . H
  H1 0.096(8)  0.428(2)  -0.013(3)  0.089(11) Uiso d . 1 . H
  H6 -0.618(7)  0.030(2)  0.172(3)  0.082(11) Uiso d . 1 . H
  H5 -0.258(9)  0.109(3)  0.273(3)  0.100(13) Uiso d . 1 . H
  H10 0.049(9)  0.214(3)  0.294(3)  0.099(13) 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
  N10 0.0583(14) 0.0517(14) 0.0282(11) 0.0074(11) -0.0097(9) 0.0013(9)
  C14 0.0452(15) 0.0460(14) 0.0310(12) 0.0120(12) -0.0033(10) -0.0040(10)
  C11 0.0489(15) 0.0453(15) 0.0289(13) 0.0125(11) -0.0056(10) -0.0047(9)
  C13 0.046(2) 0.045(2) 0.0344(13) 0.0086(12) -0.0040(11) -0.0004(10)
  C9 0.055(2) 0.0480(15) 0.0270(12) 0.0098(12) -0.0059(10) -0.0043(10)
  C12 0.0451(15) 0.0435(15) 0.0290(12) 0.0135(11) -0.0048(10) -0.0049(10)
  C5 0.066(2) 0.055(2) 0.046(2) 0.0069(15) 0.0006(14) 0.0085(13)
  O1 0.093(2) 0.0638(13) 0.0281(10) -0.0059(11) -0.0212(9) 0.0032(8)
  C4 0.051(2) 0.065(2) 0.0327(13) 0.0099(14) -0.0117(11) -0.0068(13)
  C8 0.050(2) 0.058(2) 0.0432(15) 0.0004(13) -0.0072(12) -0.0075(13)
  C1 0.060(2) 0.054(2) 0.0346(14) 0.0039(14) -0.0015(12) 0.0004(12)
  C2 0.066(2) 0.060(2) 0.053(2) -0.012(2) 0.0023(14) -0.0049(14)
  C7 0.062(2) 0.064(2) 0.064(2) -0.009(2) -0.0022(15) -0.008(2)
  C6 0.072(2) 0.057(2) 0.069(2) -0.002(2) 0.009(2) 0.007(2)
  C3 0.054(2) 0.067(2) 0.045(2) -0.0034(15) -0.0061(13) -0.0120(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  N10 C12 1.355(4) yes
  N10 C13 1.363(3) yes
  N10 H10 0.96(4) yes
  C14 C8 1.406(4) yes
  C14 C13 1.411(3) yes
  C14 C9 1.443(4) yes
  C11 C1 1.389(4) yes
  C11 C12 1.410(3) yes
  C11 C9 1.456(4) yes
  C13 C5 1.398(4) yes
  C9 O1 1.250(3) yes
  C12 C4 1.406(4) yes
  C5 C6 1.363(5) yes
  C5 H5 0.94(4) no
  C4 C3 1.354(5) yes
  C4 H4 0.93(3) no
  C8 C7 1.350(4) yes
  C8 H8 0.95(3) no
  C1 C2 1.366(4) yes
  C1 H1 0.96(4) no
  C2 C3 1.400(4) yes
  C2 H2 0.96(3) no
  C7 C6 1.402(5) yes
  C7 H7 1.00(3) no
  C6 H6 0.99(4) no
  C3 H3 0.95(3) no