#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008454.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_2008454
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  819
_journal_page_last  821
_publ_section_title
;
2H-Dibenzo[b,f]azepin-2-one
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Ruane, Patrick H.'
  'McClelland, Robert A.'
  'Lough, Alan J.'
_chemical_formula_sum  'C14 H9 N O'
_chemical_formula_weight  207.22
_symmetry_cell_setting  monoclinic
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'
  '-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  11.5121(3)
_cell_length_b  8.5186(3)
_cell_length_c  20.4454(7)
_cell_angle_alpha  90.00
_cell_angle_beta  100.768(2)
_cell_angle_gamma  90.00
_cell_volume  1969.71(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  150.00(10)
_exptl_crystal_density_diffrn  1.398
_diffrn_ambient_temperature  150.00(10)
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
  O1  .69659(10)  .16130(13)  .76926(5)  .0469(3) Uani d . 1 . . O
  C2  .66985(13)  .18066(16)  .70817(7)  .0347(3) Uani d . 1 . . C
  C3  .58425(12)  .08007(16)  .66637(7)  .0356(3) Uani d . 1 . . C
  H3A  .5499  -.0053  .6858  .043 Uiso calc R 1 . . H
  C4  .55336(12)  .10637(17)  .60100(7)  .0336(3) Uani d . 1 . . C
  H4A  .4985  .0369  .5752  .040 Uiso calc R 1 . . H
  C5  .59971(11)  .23654(15)  .56727(6)  .0272(3) Uani d . 1 . . C
  N6  .55021(9)  .24684(13)  .50462(5)  .0288(3) Uani d . 1 . . N
  C7  .56941(11)  .35169(14)  .45550(6)  .0272(3) Uani d . 1 . . C
  C8  .49260(11)  .32545(16)  .39474(7)  .0316(3) Uani d . 1 . . C
  H8A  .4348  .2449  .3921  .038 Uiso calc R 1 . . H
  C9  .49813(12)  .41249(17)  .33877(7)  .0352(3) Uani d . 1 . . C
  H9A  .4446  .3924  .2983  .042 Uiso calc R 1 . . H
  C10  .58256(12)  .53001(17)  .34178(7)  .0351(3) Uani d . 1 . . C
  H10A  .5879  .5900  .3033  .042 Uiso calc R 1 . . H
  C11  .65845(12)  .55895(16)  .40104(7)  .0328(3) Uani d . 1 . . C
  H11A  .7157  .6399  .4025  .039 Uiso calc R 1 . . H
  C12  .65458(11)  .47323(15)  .45952(6)  .0282(3) Uani d . 1 . . C
  C13  .73640(11)  .51856(15)  .51886(7)  .0319(3) Uani d . 1 . . C
  H13A  .7889  .6011  .5128  .038 Uiso calc R 1 . . H
  C14  .75024(11)  .46265(16)  .58136(7)  .0323(3) Uani d . 1 . . C
  H14A  .8079  .5157  .6130  .039 Uiso calc R 1 . . H
  C15  .69129(11)  .33478(14)  .60790(6)  .0281(3) Uani d . 1 . . C
  C16  .72187(12)  .30441(16)  .67427(7)  .0337(3) Uani d . 1 . . C
  H16A  .7810  .3683  .7000  .040 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
  O1  .0686(8)  .0413(6)  .0284(6)  .0081(5)  .0034(5)  .0033(4)
  C2  .0426(8)  .0316(7)  .0298(7)  .0115(6)  .0058(6)  .0012(5)
  C3  .0377(7)  .0339(7)  .0364(8)  .0021(6)  .0098(6)  .0061(6)
  C4  .0314(7)  .0348(7)  .0342(7)  -.0023(6)  .0049(5)  .0037(6)
  C5  .0245(6)  .0266(6)  .0310(7)  .0032(5)  .0063(5)  -.0004(5)
  N6  .0276(5)  .0293(6)  .0296(6)  .0005(4)  .0061(4)  .0009(4)
  C7  .0268(6)  .0259(6)  .0301(7)  .0044(5)  .0085(5)  -.0005(5)
  C8  .0300(7)  .0323(7)  .0326(7)  .0010(5)  .0062(5)  -.0001(6)
  C9  .0358(7)  .0394(8)  .0302(7)  .0057(6)  .0060(5)  .0025(6)
  C10  .0399(7)  .0343(7)  .0333(7)  .0064(6)  .0124(6)  .0058(6)
  C11  .0343(7)  .0280(7)  .0389(8)  .0016(5)  .0139(6)  .0014(6)
  C12  .0279(6)  .0255(6)  .0330(7)  .0037(5)  .0099(5)  -.0018(5)
  C13  .0312(7)  .0274(7)  .0383(8)  -.0023(5)  .0094(5)  -.0028(5)
  C14  .0309(7)  .0304(7)  .0351(7)  -.0020(5)  .0054(5)  -.0054(6)
  C15  .0273(6)  .0261(6)  .0312(7)  .0046(5)  .0062(5)  -.0029(5)
  C16  .0373(7)  .0298(7)  .0321(7)  .0034(6)  .0017(5)  -.0042(6)
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
  O1 C2 . 1.2402(17) Y
  C2 C16 . 1.451(2) Y
  C2 C3 . 1.456(2) Y
  C3 C4 . 1.3361(19) Y
  C4 C5 . 1.4585(18) Y
  C5 N6 . 1.3040(16) Y
  C5 C15 . 1.4747(18) Y
  N6 C7 . 1.3921(16) Y
  C7 C8 . 1.4016(18) N
  C7 C12 . 1.4177(18) Y
  C8 C9 . 1.3750(19) N
  C9 C10 . 1.389(2) N
  C10 C11 . 1.377(2) N
  C11 C12 . 1.4087(18) N
  C12 C13 . 1.4427(18) Y
  C13 C14 . 1.3450(19) Y
  C14 C15 . 1.4420(19) Y
  C15 C16 . 1.3616(18) Y