#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200142.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_2200142
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o212
_journal_page_last  o213
_publ_section_title
;
1,5,13-Trimethyl-9-phenyl-8,10-dioxatetracyclo[7.7.1.0^2,7^.0^11,16^]-
heptadeca-2,4,6,11,13,15-hexaene
;
loop_
_publ_author_name
  'Vijayalakshmi. L '
  'Parthasarathi. V '
  'Narasinh Dodia'
  'Anamik Shah '
_chemical_formula_sum  'C24 H22 O2'
_chemical_formula_iupac  'C24 H22 O2'
_chemical_formula_weight  342.42
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  17.7903(15)
_cell_length_b  5.5559(5)
_cell_length_c  18.0320(17)
_cell_angle_alpha  90.00
_cell_angle_beta  94.815(8)
_cell_angle_gamma  90.00
_cell_volume  1776.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.281
_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
  C1  .30720(8)  .0597(3)  .48337(8)  .0359(4) Uani d . 1 . . C
  C2  .27564(8)  .2219(3)  .41991(8)  .0339(3) Uani d . 1 . . C
  C3  .30985(9)  .2620(3)  .35436(9)  .0437(4) Uani d . 1 . . C
  H3  .3544  .1812  .3468  .0617(17) Uiso calc R 1 . . H
  C4  .27952(10)  .4186(3)  .30020(9)  .0471(4) Uani d . 1 . . C
  H4  .3038  .4407  .2570  .0617(17) Uiso calc R 1 . . H
  C5  .21325(9)  .5433(3)  .30951(8)  .0418(4) Uani d . 1 . . C
  C6  .17752(8)  .5000(3)  .37371(8)  .0382(4) Uani d . 1 . . C
  H6  .1321  .5767  .3804  .0617(17) Uiso calc R 1 . . H
  C7  .20853(8)  .3442(3)  .42792(8)  .0336(3) Uani d . 1 . . C
  O8  .16857(6)  .32295(19)  .48966(6)  .0415(3) Uani d . 1 . . O
  C9  .19234(8)  .1556(3)  .54748(8)  .0338(3) Uani d . 1 . . C
  O10  .23546(6)  .2869(2)  .60392(6)  .0463(3) Uani d . 1 . . O
  C11  .31112(8)  .3243(3)  .59697(8)  .0364(4) Uani d . 1 . . C
  C12  .34644(9)  .4796(3)  .64909(9)  .0423(4) Uani d . 1 . . C
  H12  .3189  .5473  .6854  .0617(17) Uiso calc R 1 . . H
  C13  .42220(9)  .5352(3)  .64765(9)  .0430(4) Uani d . 1 . . C
  C14  .46228(9)  .4236(3)  .59462(10)  .0454(4) Uani d . 1 . . C
  H14  .5136  .4537  .5937  .0617(17) Uiso calc R 1 . . H
  C15  .42673(8)  .2679(3)  .54305(9)  .0412(4) Uani d . 1 . . C
  H15  .4549  .1956  .5080  .0617(17) Uiso calc R 1 . . H
  C16  .35004(8)  .2165(3)  .54211(8)  .0348(4) Uani d . 1 . . C
  C17  .23897(8)  -.0455(3)  .51835(9)  .0377(4) Uani d . 1 . . C
  H171  .2084  -.1379  .4814  .051(4) Uiso calc R 1 . . H
  H172  .2559  -.1526  .5588  .051(4) Uiso calc R 1 . . H
  C18  .35545(9)  -.1458(3)  .45674(10)  .0472(4) Uani d . 1 . . C
  H181  .3259  -.2410  .4207  .082(2) Uiso calc R 1 . . H
  H182  .3726  -.2450  .4984  .082(2) Uiso calc R 1 . . H
  H183  .3981  -.0805  .4344  .082(2) Uiso calc R 1 . . H
  C19  .18166(11)  .7257(4)  .25354(10)  .0554(5) Uani d . 1 . . C
  H191  .1278  .7106  .2472  .082(2) Uiso calc R 1 . . H
  H192  .2023  .6981  .2067  .082(2) Uiso calc R 1 . . H
  H193  .1948  .8847  .2709  .082(2) Uiso calc R 1 . . H
  C20  .45821(11)  .7212(4)  .69991(12)  .0596(5) Uani d . 1 . . C
  H201  .4486  .8788  .6795  .082(2) Uiso calc R 1 . . H
  H202  .5116  .6940  .7064  .082(2) Uiso calc R 1 . . H
  H203  .4374  .7094  .7472  .082(2) Uiso calc R 1 . . H
  C21  .12048(8)  .0820(3)  .58102(8)  .0359(4) Uani d . 1 . . C
  C22  .08950(10)  .2302(3)  .63167(11)  .0517(5) Uani d . 1 . . C
  H22  .1142  .3715  .6470  .0617(17) Uiso calc R 1 . . H
  C23  .02198(11)  .1707(4)  .66000(12)  .0626(5) Uani d . 1 . . C
  H23  .0016  .2724  .6940  .0617(17) Uiso calc R 1 . . H
  C24  -.01511(10)  -.0378(4)  .63817(11)  .0562(5) Uani d . 1 . . C
  H24  -.0603  -.0781  .6575  .0617(17) Uiso calc R 1 . . H
  C25  .01504(10)  -.1851(3)  .58797(11)  .0546(5) Uani d . 1 . . C
  H25  -.0101  -.3256  .5727  .0617(17) Uiso calc R 1 . . H
  C26  .08279(9)  -.1281(3)  .55926(9)  .0470(4) Uani d . 1 . . C
  H26  .1029  -.2310  .5254  .0617(17) 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
  C1  .0327(7)  .0310(7)  .0439(8)  .0035(6)  .0028(6)  -.0024(6)
  C2  .0319(7)  .0323(7)  .0374(7)  -.0012(6)  .0019(6)  -.0063(6)
  C3  .0406(8)  .0480(9)  .0436(8)  .0020(7)  .0096(7)  -.0078(7)
  C4  .0516(9)  .0557(10)  .0350(8)  -.0058(8)  .0103(7)  -.0039(7)
  C5  .0424(8)  .0469(9)  .0352(7)  -.0080(7)  -.0023(6)  .0011(7)
  C6  .0314(7)  .0401(8)  .0425(8)  -.0012(6)  .0001(6)  .0021(6)
  C7  .0321(7)  .0334(7)  .0355(7)  -.0027(6)  .0037(5)  -.0016(6)
  O8  .0408(6)  .0414(6)  .0443(6)  .0123(5)  .0148(5)  .0114(5)
  C9  .0324(7)  .0316(7)  .0372(7)  -.0013(6)  .0018(6)  .0011(6)
  O10  .0316(6)  .0605(7)  .0475(6)  -.0079(5)  .0068(5)  -.0177(5)
  C11  .0306(7)  .0388(8)  .0395(8)  -.0001(6)  .0007(6)  .0016(6)
  C12  .0405(8)  .0462(9)  .0399(8)  -.0013(7)  .0012(6)  -.0030(7)
  C13  .0385(8)  .0418(8)  .0465(8)  -.0031(7)  -.0087(6)  .0030(7)
  C14  .0295(7)  .0473(9)  .0582(10)  -.0001(7)  -.0027(7)  .0043(8)
  C15  .0310(7)  .0404(8)  .0519(9)  .0043(6)  .0026(6)  .0007(7)
  C16  .0314(7)  .0319(7)  .0405(8)  .0034(6)  .0002(6)  .0034(6)
  C17  .0349(8)  .0309(7)  .0470(8)  .0006(6)  .0027(6)  .0017(6)
  C18  .0421(9)  .0370(8)  .0632(10)  .0082(7)  .0076(7)  -.0077(7)
  C19  .0569(10)  .0658(12)  .0426(9)  -.0064(9)  -.0019(8)  .0134(8)
  C20  .0494(10)  .0597(11)  .0670(12)  -.0081(9)  -.0107(9)  -.0090(10)
  C21  .0320(7)  .0377(8)  .0376(7)  -.0001(6)  .0003(6)  .0078(6)
  C22  .0417(9)  .0482(10)  .0672(11)  -.0045(7)  .0154(8)  -.0083(8)
  C23  .0465(10)  .0710(13)  .0735(12)  -.0008(9)  .0238(9)  -.0105(11)
  C24  .0360(9)  .0668(12)  .0670(11)  -.0045(8)  .0117(8)  .0142(10)
  C25  .0434(9)  .0539(11)  .0665(11)  -.0141(8)  .0045(8)  .0056(9)
  C26  .0426(9)  .0485(9)  .0503(9)  -.0083(7)  .0059(7)  -.0024(7)
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
  C1 C16 . 1.525(2) ?
  C1 C2 . 1.526(2) ?
  C1 C18 . 1.530(2) ?
  C1 C17 . 1.530(2) ?
  C2 C7 . 1.392(2) ?
  C2 C3 . 1.392(2) ?
  C3 C4 . 1.383(2) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.390(2) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.388(2) ?
  C5 C19 . 1.505(2) ?
  C6 C7 . 1.385(2) ?
  C6 H6 .  .9300 ?
  C7 O8 . 1.3754(17) ?
  O8 C9 . 1.4339(17) ?
  C9 O10 . 1.4231(17) ?
  C9 C17 . 1.512(2) ?
  C9 C21 . 1.516(2) ?
  O10 C11 . 1.3780(18) ?
  C11 C12 . 1.387(2) ?
  C11 C16 . 1.390(2) ?
  C12 C13 . 1.385(2) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.386(2) ?
  C13 C20 . 1.505(2) ?
  C14 C15 . 1.383(2) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.393(2) ?
  C15 H15 .  .9300 ?
  C17 H171 .  .9700 ?
  C17 H172 .  .9700 ?
  C18 H181 .  .9600 ?
  C18 H182 .  .9600 ?
  C18 H183 .  .9600 ?
  C19 H191 .  .9600 ?
  C19 H192 .  .9600 ?
  C19 H193 .  .9600 ?
  C20 H201 .  .9600 ?
  C20 H202 .  .9600 ?
  C20 H203 .  .9600 ?
  C21 C22 . 1.379(2) ?
  C21 C26 . 1.386(2) ?
  C22 C23 . 1.384(2) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.374(3) ?
  C23 H23 .  .9300 ?
  C24 C25 . 1.363(3) ?
  C24 H24 .  .9300 ?
  C25 C26 . 1.388(2) ?
  C25 H25 .  .9300 ?
  C26 H26 .  .9300 ?