#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202524.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_2202524
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1883
_journal_page_last  o1885
_publ_section_title
;
1-Acetyl-4',5a'-diphenyl-2',2a',5',5a'-tetrahydrospiro[1H-indole-3,2'-
oxeto[5,4-b]oxazol]-2(3H)-one
;
loop_
_publ_author_name
  'Xue-Mei Li'
  'Lei Wang'
  'Jian-Hua Xu'
  'Shu-Sheng Zhang'
  'Hoong-Kun Fun'
_chemical_formula_moiety  'C25 H18 N2 O4'
_chemical_formula_sum  'C25 H18 N2 O4'
_chemical_formula_iupac  'C25 H18 N2 O4'
_chemical_formula_weight  410.41
_chemical_melting_point  '491--493 K'
_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  16.1912(10)
_cell_length_b  10.3984(6)
_cell_length_c  12.6742(8)
_cell_angle_alpha  90.00
_cell_angle_beta  107.4320(10)
_cell_angle_gamma  90.00
_cell_volume  2035.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.339
_diffrn_ambient_temperature  293(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
  O1 0.66990(9) 1.01001(15) 0.60090(14) 0.0437(4) Uani d . 1 . . O
  O2 0.78606(10) 1.05041(16) 0.52549(13) 0.0470(5) Uani d . 1 . . O
  O3 0.79986(11) 0.77676(18) 0.55875(16) 0.0566(5) Uani d . 1 . . O
  O4 1.05555(13) 0.68101(19) 0.59529(16) 0.0639(6) Uani d . 1 . . O
  N1 0.77576(12) 0.9336(2) 0.74877(16) 0.0427(5) Uani d . 1 . . N
  N2 0.94860(12) 0.81393(18) 0.60713(15) 0.0396(5) Uani d . 1 . . N
  C1 0.69765(15) 0.9256(2) 0.6880(2) 0.0391(6) Uani d . 1 . . C
  C2 0.74349(15) 1.0906(2) 0.6032(2) 0.0417(6) Uani d . 1 . . C
  C3 0.81479(15) 1.0332(2) 0.7010(2) 0.0403(6) Uani d . 1 . . C
  C4 0.85690(14) 0.9905(2) 0.61075(19) 0.0376(6) Uani d . 1 . . C
  C5 0.94683(15) 1.0351(2) 0.62400(18) 0.0390(6) Uani d . 1 . . C
  C6 0.98074(18) 1.1578(3) 0.6394(2) 0.0482(7) Uani d . 1 . . C
  C7 1.0695(2) 1.1726(3) 0.6598(2) 0.0586(8) Uani d . 1 . . C
  C8 1.1215(2) 1.0670(4) 0.6664(2) 0.0618(9) Uani d . 1 . . C
  C9 1.08850(17) 0.9437(3) 0.6518(2) 0.0532(7) Uani d . 1 . . C
  C10 0.99992(15) 0.9291(2) 0.62894(18) 0.0399(6) Uani d . 1 . . C
  C11 0.86116(15) 0.8469(2) 0.58892(19) 0.0401(6) Uani d . 1 . . C
  C12 0.98007(18) 0.6921(3) 0.58910(19) 0.0472(6) Uani d . 1 . . C
  C13 0.9182(2) 0.5828(3) 0.5622(3) 0.0667(8) Uani d . 1 . . C
  H13A 0.9496 0.5039 0.5649 0.100 Uiso calc R 1 . . H
  H13B 0.8788 0.5943 0.4894 0.100 Uiso calc R 1 . . H
  H13C 0.8864 0.5795 0.6150 0.100 Uiso calc R 1 . . H
  C14 0.71735(16) 1.2276(2) 0.5917(2) 0.0514(7) Uani d . 1 . . C
  C15 0.73969(19) 1.3089(3) 0.5185(3) 0.0642(9) Uani d . 1 . . C
  C16 0.7142(2) 1.4362(3) 0.5099(4) 0.0891(13) Uani d . 1 . . C
  C17 0.6686(3) 1.4833(4) 0.5759(5) 0.1175(19) Uani d . 1 . . C
  C18 0.6471(3) 1.4049(4) 0.6488(5) 0.1315(19) Uani d . 1 . . C
  H18 0.6160 1.4373 0.6939 0.158 Uiso calc R 1 . . H
  C19 0.6709(3) 1.2777(3) 0.6566(4) 0.0919(13) Uani d . 1 . . C
  C20 0.63263(15) 0.8359(2) 0.7048(2) 0.0434(6) Uani d . 1 . . C
  C21 0.55174(18) 0.8240(3) 0.6287(3) 0.0640(8) Uani d . 1 . . C
  C22 0.4937(2) 0.7353(4) 0.6470(4) 0.0876(12) Uani d . 1 . . C
  C23 0.5158(2) 0.6613(4) 0.7404(4) 0.0829(11) Uani d . 1 . . C
  C24 0.5948(2) 0.6736(3) 0.8164(3) 0.0702(9) Uani d . 1 . . C
  C25 0.6537(2) 0.7603(3) 0.7994(3) 0.0550(7) Uani d . 1 . . C
  H3 0.8500(14) 1.091(2) 0.7540(19) 0.036(6) Uiso d . 1 . . H
  H6 0.9435(15) 1.230(2) 0.635(2) 0.043(7) Uiso d . 1 . . H
  H7 1.0923(18) 1.256(3) 0.671(2) 0.064(8) Uiso d . 1 . . H
  H8 1.1824(19) 1.078(3) 0.685(2) 0.063(8) Uiso d . 1 . . H
  H9 1.1233(17) 0.871(3) 0.656(2) 0.054(8) Uiso d . 1 . . H
  H15 0.772(2) 1.274(3) 0.472(3) 0.080(11) Uiso d . 1 . . H
  H16 0.728(2) 1.491(4) 0.456(3) 0.097(12) Uiso d . 1 . . H
  H17 0.651(3) 1.569(4) 0.569(3) 0.124(15) Uiso d . 1 . . H
  H19 0.660(2) 1.227(3) 0.708(3) 0.076(10) Uiso d . 1 . . H
  H21 0.5394(17) 0.874(3) 0.565(2) 0.058(8) Uiso d . 1 . . H
  H22 0.441(2) 0.734(3) 0.596(3) 0.091(11) Uiso d . 1 . . H
  H23 0.473(2) 0.602(3) 0.755(3) 0.100(11) Uiso d . 1 . . H
  H24 0.612(2) 0.619(3) 0.879(3) 0.083(11) Uiso d . 1 . . H
  H25 0.7089(19) 0.775(3) 0.849(2) 0.065(9) 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
  O1 0.0336(9) 0.0437(9) 0.0488(10) -0.0012(7) 0.0047(7) 0.0036(8)
  O2 0.0434(9) 0.0601(11) 0.0357(9) 0.0102(8) 0.0091(8) 0.0029(8)
  O3 0.0451(10) 0.0582(12) 0.0638(12) -0.0102(9) 0.0122(9) -0.0138(10)
  O4 0.0564(12) 0.0750(14) 0.0594(13) 0.0269(10) 0.0160(10) 0.0061(10)
  N1 0.0363(11) 0.0568(13) 0.0357(11) 0.0000(9) 0.0116(9) 0.0012(10)
  N2 0.0373(11) 0.0480(12) 0.0335(11) 0.0018(9) 0.0109(9) -0.0001(9)
  C1 0.0382(13) 0.0407(13) 0.0377(13) 0.0051(11) 0.0106(11) -0.0033(11)
  C2 0.0347(13) 0.0457(14) 0.0442(14) -0.0008(10) 0.0108(11) -0.0019(11)
  C3 0.0349(12) 0.0489(15) 0.0354(13) -0.0044(11) 0.0083(11) -0.0073(12)
  C4 0.0319(12) 0.0456(14) 0.0325(12) 0.0013(10) 0.0056(10) 0.0011(11)
  C5 0.0409(13) 0.0491(15) 0.0278(12) -0.0052(11) 0.0113(10) 0.0004(11)
  C6 0.0587(18) 0.0504(17) 0.0390(15) -0.0129(14) 0.0197(13) -0.0028(12)
  C7 0.069(2) 0.073(2) 0.0377(15) -0.0356(18) 0.0222(14) -0.0085(14)
  C8 0.0437(17) 0.102(3) 0.0417(16) -0.0234(18) 0.0165(13) -0.0064(16)
  C9 0.0385(15) 0.078(2) 0.0435(16) 0.0007(15) 0.0131(12) -0.0005(15)
  C10 0.0388(13) 0.0573(15) 0.0243(12) -0.0036(11) 0.0104(10) 0.0002(11)
  C11 0.0376(13) 0.0510(15) 0.0307(13) -0.0021(12) 0.0088(11) -0.0027(11)
  C12 0.0581(17) 0.0553(16) 0.0293(13) 0.0168(13) 0.0146(12) 0.0066(12)
  C13 0.093(2) 0.0509(17) 0.065(2) 0.0014(16) 0.0376(18) -0.0075(15)
  C14 0.0424(14) 0.0444(15) 0.0675(18) -0.0013(12) 0.0164(13) 0.0006(14)
  C15 0.0486(17) 0.0560(19) 0.083(2) -0.0044(14) 0.0121(16) 0.0133(17)
  C16 0.070(2) 0.053(2) 0.132(4) -0.0113(18) 0.011(2) 0.025(2)
  C17 0.108(3) 0.041(2) 0.197(6) 0.009(2) 0.036(4) -0.005(3)
  C18 0.173(5) 0.060(3) 0.194(5) 0.030(3) 0.104(4) -0.010(3)
  C19 0.122(3) 0.055(2) 0.123(3) 0.013(2) 0.073(3) 0.003(2)
  C20 0.0374(13) 0.0429(14) 0.0517(16) 0.0036(11) 0.0163(12) -0.0041(12)
  C21 0.0455(16) 0.068(2) 0.072(2) -0.0073(14) 0.0086(15) 0.0118(17)
  C22 0.0433(18) 0.090(3) 0.119(3) -0.0148(18) 0.009(2) 0.014(2)
  C23 0.064(2) 0.071(2) 0.127(3) -0.0081(18) 0.048(2) 0.018(2)
  C24 0.077(2) 0.062(2) 0.084(2) 0.0035(17) 0.043(2) 0.0172(19)
  C25 0.0551(17) 0.0572(18) 0.0549(18) 0.0002(14) 0.0199(15) 0.0047(14)
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 C1 . 1.376(3) yes
  O1 C2 . 1.450(3) yes
  O2 C2 . 1.423(3) ?
  O2 C4 . 1.459(3) ?
  O3 C11 . 1.198(3) ?
  O4 C12 . 1.207(3) ?
  N1 C1 . 1.271(3) yes
  N1 C3 . 1.438(3) yes
  N2 C11 . 1.407(3) ?
  N2 C12 . 1.409(3) ?
  N2 C10 . 1.436(3) ?
  C1 C20 . 1.470(3) ?
  C2 C14 . 1.481(4) ?
  C2 C3 . 1.539(3) yes
  C3 C4 . 1.561(3) ?
  C3 H3 . 0.95(2) ?
  C4 C5 . 1.489(3) ?
  C4 C11 . 1.524(3) ?
  C5 C6 . 1.379(3) ?
  C5 C10 . 1.388(3) ?
  C6 C7 . 1.390(4) ?
  C6 H6 . 0.95(2) ?
  C7 C8 . 1.371(4) ?
  C7 H7 . 0.94(3) ?
  C8 C9 . 1.381(4) ?
  C8 H8 . 0.95(3) ?
  C9 C10 . 1.384(3) ?
  C9 H9 . 0.93(3) ?
  C12 C13 . 1.485(4) ?
  C13 H13A . 0.96 ?
  C13 H13B . 0.96 ?
  C13 H13C . 0.96 ?
  C14 C19 . 1.372(4) ?
  C14 C15 . 1.381(4) ?
  C15 C16 . 1.382(5) ?
  C15 H15 . 0.97(3) ?
  C16 C17 . 1.361(6) ?
  C16 H16 . 0.96(4) ?
  C17 C18 . 1.354(7) ?
  C17 H17 . 0.93(4) ?
  C18 C19 . 1.373(5) ?
  C18 H18 . 0.93 ?
  C19 H19 . 0.90(3) ?
  C20 C21 . 1.380(4) ?
  C20 C25 . 1.387(4) ?
  C21 C22 . 1.385(5) ?
  C21 H21 . 0.94(3) ?
  C22 C23 . 1.367(5) ?
  C22 H22 . 0.90(3) ?
  C23 C24 . 1.357(5) ?
  C23 H23 . 0.98(4) ?
  C24 C25 . 1.376(4) ?
  C24 H24 . 0.95(3) ?
  C25 H25 . 0.94(3) ?