#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007794.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_2007794
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_publ_section_title
;
2,3-Dihydrodioxin[2,3-b]acridin-11(6H)-one
;
loop_
_publ_author_name
  "Karolak-Wojciechowska, Janina"
  'Mrozek, Agnieszka'
  "Trze\'zwi\'nska, Barbara"
  'Morel, Sandrine'
  'Galy, Jean-Pierre'
  'Barbe, Jacques'
_chemical_formula_moiety  'C15 H11 N O3'
_chemical_formula_sum  'C15 H11 N O3'
_chemical_formula_weight  253.25
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  5.1610(10)
_cell_length_b  17.694(4)
_cell_length_c  13.155(3)
_cell_angle_alpha  90
_cell_angle_beta  96.64(3)
_cell_angle_gamma  90
_cell_volume  1193.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.410
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0378
_refine_ls_wR_factor_obs  0.1123
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
  N14 0.1226(2) 0.25179(7) 0.48397(8) 0.0401(3) Uani d . 1 . . N
  H14A 0.1359 0.2633 0.5510 0.060 Uiso d R 1 . . H
  C1 0.2743(3) 0.29026(8) 0.42245(10) 0.0351(3) Uani d . 1 . . C
  C2 0.4388(3) 0.34809(9) 0.46387(10) 0.0416(3) Uani d . 1 . . C
  H2A 0.4503 0.3592 0.5357 0.062 Uiso d R 1 . . H
  C3 0.5837(3) 0.38900(8) 0.40205(11) 0.0387(3) Uani d . 1 . . C
  C4 0.5745(3) 0.37116(8) 0.29690(11) 0.0369(3) Uani d . 1 . . C
  C5 0.4184(3) 0.31386(8) 0.25673(10) 0.0375(3) Uani d . 1 . . C
  H5A 0.4163 0.3013 0.1856 0.056 Uiso d R 1 . . H
  C6 0.2618(3) 0.27234(8) 0.31749(9) 0.0336(3) Uani d . 1 . . C
  C7 0.0891(3) 0.21314(8) 0.27375(10) 0.0361(3) Uani d . 1 . . C
  O7 0.0773(2) 0.19418(7) 0.18151(7) 0.0512(3) Uani d . 1 . . O
  C8 -0.0715(3) 0.17617(8) 0.34320(10) 0.0350(3) Uani d . 1 . . C
  C9 -0.2529(3) 0.12022(9) 0.30820(12) 0.0433(4) Uani d . 1 . . C
  H9A -0.2728 0.1067 0.2371 0.065 Uiso d R 1 . . H
  C10 -0.4016(4) 0.08473(10) 0.37394(14) 0.0533(4) Uani d . 1 . . C
  H10A -0.5247 0.0465 0.3489 0.080 Uiso d R 1 . . H
  C11 -0.3733(4) 0.10505(10) 0.47783(14) 0.0549(4) Uani d . 1 . . C
  H11A -0.4764 0.0802 0.5241 0.082 Uiso d R 1 . . H
  C12 -0.2010(3) 0.15989(10) 0.51405(12) 0.0475(4) Uani d . 1 . . C
  H12A -0.1833 0.1734 0.5852 0.071 Uiso d R 1 . . H
  C13 -0.0476(3) 0.19673(8) 0.44729(10) 0.0360(3) Uani d . 1 . . C
  O1' 0.7336(2) 0.44688(7) 0.44463(8) 0.0545(3) Uani d . 1 . . O
  C2' 0.8123(4) 0.49953(10) 0.37075(13) 0.0530(4) Uani d . 1 . . C
  H2'A 0.9439 0.5328 0.4032 0.080 Uiso d R 1 . . H
  H2'B 0.6651 0.5295 0.3439 0.080 Uiso d R 1 . . H
  C3' 0.9141(3) 0.45798(10) 0.28506(14) 0.0515(4) Uani d . 1 . . C
  H3'A 1.0570 0.4265 0.3124 0.077 Uiso d R 1 . . H
  H3'B 0.9772 0.4930 0.2379 0.077 Uiso d R 1 . . H
  O4' 0.7137(2) 0.41199(6) 0.23272(8) 0.0483(3) Uani d . 1 . . O
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
  N14 0.0516(7) 0.0498(7) 0.0202(6) -0.0032(6) 0.0099(5) -0.0021(5)
  C1 0.0421(7) 0.0412(7) 0.0226(6) 0.0032(6) 0.0065(5) -0.0007(5)
  C2 0.0495(8) 0.0509(9) 0.0243(7) -0.0012(7) 0.0032(6) -0.0048(6)
  C3 0.0402(7) 0.0424(7) 0.0329(7) -0.0007(6) 0.0010(5) -0.0044(6)
  C4 0.0400(7) 0.0402(7) 0.0322(7) 0.0022(6) 0.0112(5) 0.0000(5)
  C5 0.0475(7) 0.0417(7) 0.0249(7) -0.0001(6) 0.0112(5) -0.0031(5)
  C6 0.0411(7) 0.0387(7) 0.0221(6) 0.0021(5) 0.0083(5) -0.0017(5)
  C7 0.0477(7) 0.0397(7) 0.0214(6) 0.0020(6) 0.0067(5) 0.0002(5)
  O7 0.0789(8) 0.0557(7) 0.0206(5) -0.0172(6) 0.0117(5) -0.0056(4)
  C8 0.0436(7) 0.0369(7) 0.0253(7) 0.0033(6) 0.0071(5) 0.0010(5)
  C9 0.0531(8) 0.0439(8) 0.0330(7) -0.0034(6) 0.0054(6) -0.0010(6)
  C10 0.0605(10) 0.0528(9) 0.0474(9) -0.0148(8) 0.0095(7) -0.0002(7)
  C11 0.0650(10) 0.0568(10) 0.0460(9) -0.0120(8) 0.0199(8) 0.0062(7)
  C12 0.0602(9) 0.0530(9) 0.0320(8) -0.0045(7) 0.0167(7) 0.0025(6)
  C13 0.0438(7) 0.0399(7) 0.0254(7) 0.0028(6) 0.0088(5) 0.0020(5)
  O1' 0.0639(7) 0.0600(7) 0.0381(6) -0.0197(6) -0.0008(5) -0.0050(5)
  C2' 0.0606(9) 0.0483(9) 0.0479(10) -0.0097(8) -0.0032(7) -0.0006(7)
  C3' 0.0443(8) 0.0518(9) 0.0590(11) -0.0071(7) 0.0081(7) 0.0055(8)
  O4' 0.0563(6) 0.0522(6) 0.0394(6) -0.0133(5) 0.0180(5) -0.0035(5)
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' C2' . . 1.438(2) no
  O1' C3 . . 1.3641(19) no
  O4' C3' . . 1.429(2) no
  O4' C4 . . 1.3752(18) no
  O7 C7 . . 1.2536(16) no
  N14 C1 . . 1.3703(18) no
  N14 C13 . . 1.3622(19) no
  C1 C2 . . 1.399(2) no
  C1 C6 . . 1.4109(18) no
  C2 C3 . . 1.373(2) no
  C2' C3' . . 1.491(3) no
  C3 C4 . . 1.414(2) no
  C4 C5 . . 1.363(2) no
  C5 C6 . . 1.408(2) no
  C6 C7 . . 1.451(2) no
  C7 C8 . . 1.458(2) no
  C8 C9 . . 1.403(2) no
  C8 C13 . . 1.4084(19) no
  C9 C10 . . 1.373(3) no
  C10 C11 . . 1.404(3) no
  C11 C12 . . 1.364(3) no
  C12 C13 . . 1.408(2) no
  N14 H14A . . 0.8998 no
  C2 H2A . . 0.9602 no
  C2' H2'A . . 0.9607 no
  C2' H2'B . . 0.9597 no
  C3' H3'A . . 0.9603 no
  C3' H3'B . . 0.9600 no
  C5 H5A . . 0.9606 no
  C9 H9A . . 0.9594 no
  C10 H10A . . 0.9598 no
  C11 H11A . . 0.9601 no
  C12 H12A . . 0.9601 no