#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008365.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_2008365
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  677
_journal_page_last  678
_publ_section_title
;
4-(4-Methylbenzoyl)-6-(4-methylbenzylidene)-3-phenyl-2-oxa-3-
azabicyclo[3.3.0]oct-7-ene
;
loop_
_publ_author_name
  'Djapa, Francis'
  'Ciamala, Kabula'
  'Vebrel, Jo\"el'
  'Kubicki, Marek M.'
  'Blacque, Olivier'
_chemical_formula_moiety  'C28 H25 N O2'
_chemical_formula_sum  'C28 H25 N O2'
_chemical_formula_weight  407.49
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  12.7246(15)
_cell_length_b  9.5273(17)
_cell_length_c  18.451(2)
_cell_angle_alpha  90.0
_cell_angle_beta  93.098(12)
_cell_angle_gamma  90.0
_cell_volume  2233.5(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.0(10)
_exptl_crystal_density_diffrn  1.212
_diffrn_ambient_temperature  296.0(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 0.42961(15) 0.8209(2) 0.15172(11) 0.0667(7) Uani d . 1 . . O
  O2 0.38920(18) 0.5739(3) 0.02488(14) 0.0893(8) Uani d . 1 . . O
  N 0.49734(19) 0.7089(3) 0.17776(13) 0.0566(7) Uani d . 1 . . N
  C1 0.5277(2) 0.6428(3) 0.10997(16) 0.0583(9) Uani d . 1 . . C
  H1 0.5916 0.5865 0.1184 0.076 Uiso calc R 1 . . H
  C2 0.5473(2) 0.7646(3) 0.05925(16) 0.0579(9) Uani d . 1 . . C
  H2 0.5286 0.7396 0.0087 0.075 Uiso calc R 1 . . H
  C3 0.4745(2) 0.8777(4) 0.08617(18) 0.0663(9) Uani d . 1 . . C
  H3 0.4187 0.8994 0.0492 0.086 Uiso calc R 1 . . H
  C4 0.5441(3) 1.0018(4) 0.09993(18) 0.0705(10) Uani d . 1 . . C
  H4 0.5208 1.0890 0.1151 0.092 Uiso calc R 1 . . H
  C5 0.6435(3) 0.9722(4) 0.08786(17) 0.0657(9) Uani d . 1 . . C
  H5 0.6980 1.0372 0.0923 0.085 Uiso calc R 1 . . H
  C6 0.6574(2) 0.8277(4) 0.06710(16) 0.0561(8) Uani d . 1 . . C
  C7 0.7440(2) 0.7536(4) 0.05683(16) 0.0629(9) Uani d . 1 . . C
  H7 0.7319 0.6606 0.0435 0.082 Uiso calc R 1 . . H
  C8 0.8554(2) 0.7943(4) 0.06301(17) 0.0614(9) Uani d . 1 . . C
  C9 0.9277(3) 0.7159(4) 0.02633(19) 0.0796(11) Uani d . 1 . . C
  H9 0.9047 0.6387 -0.0010 0.104 Uiso calc R 1 . . H
  C10 1.0336(3) 0.7510(5) 0.0298(2) 0.0891(12) Uani d . 1 . . C
  H10 1.0798 0.6966 0.0044 0.116 Uiso calc R 1 . . H
  C11 1.0720(3) 0.8617(5) 0.0688(2) 0.0803(11) Uani d . 1 . . C
  C12 1.0009(3) 0.9382(4) 0.1068(2) 0.0928(12) Uani d . 1 . . C
  H12 1.0249 1.0144 0.1346 0.121 Uiso calc R 1 . . H
  C13 0.8957(3) 0.9048(4) 0.10466(19) 0.0816(11) Uani d . 1 . . C
  H13 0.8506 0.9575 0.1318 0.106 Uiso calc R 1 . . H
  C14 1.1881(3) 0.8967(5) 0.0714(2) 0.1129(15) Uani d . 1 . . C
  H14A 1.2012 0.9773 0.1017 0.147 Uiso calc R 1 . . H
  H14B 1.2089 0.9166 0.0232 0.147 Uiso calc R 1 . . H
  H14C 1.2278 0.8183 0.0908 0.147 Uiso calc R 1 . . H
  C15 0.4353(2) 0.5502(4) 0.0831(2) 0.0651(9) Uani d . 1 . . C
  C16 0.4023(3) 0.4345(4) 0.13040(19) 0.0658(10) Uani d . 1 . . C
  C17 0.4652(3) 0.3800(4) 0.1877(2) 0.0751(10) Uani d . 1 . . C
  H17 0.5323 0.4164 0.1976 0.098 Uiso calc R 1 . . H
  C18 0.4292(3) 0.2733(4) 0.2295(2) 0.0886(12) Uani d . 1 . . C
  H18 0.4733 0.2366 0.2667 0.115 Uiso calc R 1 . . H
  C19 0.3291(4) 0.2188(4) 0.2179(2) 0.0851(12) Uani d . 1 . . C
  C20 0.2674(3) 0.2732(5) 0.1611(3) 0.0953(13) Uani d . 1 . . C
  H20 0.1999 0.2378 0.1519 0.124 Uiso calc R 1 . . H
  C21 0.3026(3) 0.3782(4) 0.1176(2) 0.0823(11) Uani d . 1 . . C
  H21 0.2593 0.4117 0.0793 0.107 Uiso calc R 1 . . H
  C22 0.2883(4) 0.1065(4) 0.2662(3) 0.1259(18) Uani d . 1 . . C
  H22A 0.2175 0.0828 0.2501 0.164 Uiso calc R 1 . . H
  H22B 0.2892 0.1404 0.3152 0.164 Uiso calc R 1 . . H
  H22C 0.3321 0.0248 0.2640 0.164 Uiso calc R 1 . . H
  C23 0.5762(3) 0.7575(3) 0.23005(17) 0.0563(8) Uani d . 1 . . C
  C24 0.6725(3) 0.6915(4) 0.23963(18) 0.0706(10) Uani d . 1 . . C
  H24 0.6897 0.6180 0.2093 0.092 Uiso calc R 1 . . H
  C25 0.7436(3) 0.7355(5) 0.2946(2) 0.0898(12) Uani d . 1 . . C
  H25 0.8091 0.6924 0.2999 0.117 Uiso calc R 1 . . H
  C26 0.7196(4) 0.8405(5) 0.3412(2) 0.1023(15) Uani d . 1 . . C
  H26 0.7674 0.8678 0.3785 0.133 Uiso calc R 1 . . H
  C27 0.6237(4) 0.9046(5) 0.3319(2) 0.1011(14) Uani d . 1 . . C
  H27 0.6065 0.9768 0.3631 0.131 Uiso calc R 1 . . H
  C28 0.5516(3) 0.8640(4) 0.2769(2) 0.0847(11) Uani d . 1 . . C
  H28 0.4866 0.9086 0.2715 0.110 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 0.0456(13) 0.0850(16) 0.0703(15) 0.0082(12) 0.0105(11) 0.0028(13)
  O2 0.0718(17) 0.115(2) 0.0792(18) -0.0311(15) -0.0089(14) 0.0013(16)
  N 0.0476(15) 0.0649(18) 0.0577(16) 0.0014(14) 0.0043(13) -0.0034(15)
  C1 0.0443(18) 0.071(2) 0.060(2) -0.0033(17) 0.0077(15) -0.0076(19)
  C2 0.0451(18) 0.076(2) 0.053(2) -0.0061(18) 0.0069(15) -0.0028(18)
  C3 0.050(2) 0.083(2) 0.067(2) 0.004(2) 0.0070(17) 0.007(2)
  C4 0.063(2) 0.068(2) 0.081(3) 0.001(2) 0.0105(19) 0.004(2)
  C5 0.055(2) 0.068(3) 0.075(2) -0.0073(19) 0.0090(17) 0.0044(19)
  C6 0.046(2) 0.071(2) 0.0522(19) -0.0095(18) 0.0078(15) -0.0013(17)
  C7 0.052(2) 0.075(2) 0.062(2) -0.0080(19) 0.0109(16) -0.0046(18)
  C8 0.046(2) 0.075(2) 0.065(2) -0.0039(19) 0.0082(17) 0.0015(19)
  C9 0.054(2) 0.093(3) 0.093(3) -0.002(2) 0.010(2) -0.013(2)
  C10 0.054(2) 0.120(4) 0.095(3) 0.006(3) 0.019(2) -0.006(3)
  C11 0.049(2) 0.108(3) 0.084(3) -0.011(2) 0.004(2) 0.019(3)
  C12 0.065(3) 0.102(3) 0.109(3) -0.015(2) -0.009(2) -0.009(3)
  C13 0.051(2) 0.102(3) 0.092(3) -0.004(2) 0.004(2) -0.018(2)
  C14 0.048(2) 0.155(4) 0.134(4) -0.024(3) -0.004(2) 0.033(3)
  C15 0.047(2) 0.082(3) 0.067(2) -0.008(2) 0.0122(18) -0.015(2)
  C16 0.051(2) 0.076(2) 0.072(2) -0.017(2) 0.0201(19) -0.021(2)
  C17 0.061(2) 0.069(2) 0.097(3) -0.010(2) 0.018(2) -0.009(2)
  C18 0.090(3) 0.075(3) 0.103(3) -0.006(3) 0.029(2) 0.001(2)
  C19 0.090(3) 0.071(3) 0.099(3) -0.018(2) 0.048(3) -0.015(2)
  C20 0.079(3) 0.096(3) 0.113(4) -0.037(3) 0.034(3) -0.027(3)
  C21 0.068(3) 0.101(3) 0.080(3) -0.034(2) 0.022(2) -0.020(2)
  C22 0.138(4) 0.090(3) 0.156(4) -0.025(3) 0.070(3) 0.005(3)
  C23 0.056(2) 0.059(2) 0.054(2) -0.0112(18) 0.0029(17) 0.0047(18)
  C24 0.063(2) 0.079(3) 0.068(2) -0.003(2) -0.0090(19) 0.0085(19)
  C25 0.077(3) 0.105(3) 0.085(3) -0.012(3) -0.017(2) 0.024(3)
  C26 0.113(4) 0.118(4) 0.073(3) -0.038(3) -0.022(3) 0.014(3)
  C27 0.125(4) 0.099(3) 0.078(3) -0.021(3) -0.008(3) -0.019(2)
  C28 0.091(3) 0.086(3) 0.077(3) 0.001(2) 0.001(2) -0.015(2)
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 N . 1.438(3) yes
  O1 C3 . 1.468(3) yes
  O2 C15 . 1.217(4) no
  N C23 . 1.430(4) yes
  N C1 . 1.470(4) yes
  C1 C2 . 1.520(4) yes
  C1 C15 . 1.531(4) no
  C2 C3 . 1.522(4) yes
  C2 C6 . 1.524(4) yes
  C3 C4 . 1.491(4) yes
  C4 C5 . 1.326(4) yes
  C5 C6 . 1.443(4) yes
  C6 C7 . 1.331(4) yes
  C7 C8 . 1.468(4) yes
  C8 C13 . 1.385(4) no
  C8 C9 . 1.388(4) no
  C9 C10 . 1.387(4) no
  C10 C11 . 1.353(5) no
  C11 C12 . 1.382(5) no
  C11 C14 . 1.512(5) no
  C12 C13 . 1.374(5) no
  C15 C16 . 1.480(5) no
  C16 C21 . 1.385(4) no
  C16 C17 . 1.392(5) no
  C17 C18 . 1.371(5) no
  C18 C19 . 1.381(5) no
  C19 C20 . 1.376(5) no
  C19 C22 . 1.503(5) no
  C20 C21 . 1.372(5) no
  C23 C28 . 1.380(4) no
  C23 C24 . 1.380(4) no
  C24 C25 . 1.387(5) no
  C25 C26 . 1.364(5) no
  C26 C27 . 1.368(5) no
  C27 C28 . 1.386(5) no