#------------------------------------------------------------------------------
#$Date: 2008-02-24 18:04:09 +0000 (Sun, 24 Feb 2008) $
#$Revision: 161 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051209.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_7051209
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
loop_
_publ_author_name
'Balaban, A.'
'Banciu, Mircea D.'
'Castellano, Eduardo E.'
'Ellena, Javier'
'Haiduc, I.'
_publ_section_title
;
Serendipitous, one-pot formation of bicyclic
2,3,7-triphenylcyclopental[c]pyran from 1,2-diphenylethanedione ("benzil")
and cyclopentadiene
;
_chemical_formula_sum  'C26 H18 O'
_chemical_formula_weight  346.40
_symmetry_space_group_name_H-M  'P -1'
_symmetry_cell_setting  'Triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  8.2130(4)
_cell_length_b  9.9120(4)
_cell_length_c  11.5310(5)
_cell_angle_alpha  98.303(2)
_cell_angle_beta  94.060(3)
_cell_angle_gamma  96.414(2)
_cell_volume  919.44(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.251
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.86041(14) 0.27159(11) -0.07083(9) 0.0504(3) Uani 1 1 d . . .
C1 C 0.9427(2) 0.20269(16) -0.15393(14) 0.0470(4) Uani 1 1 d . . .
C2 C 1.0843(2) 0.15332(17) -0.12135(15) 0.0500(4) Uani 1 1 d . . .
C3 C 1.1961(2) 0.07687(19) -0.18449(17) 0.0615(5) Uani 1 1 d . . .
H3 H 1.1860 0.0440 -0.2647 0.074 Uiso 1 1 calc R . .
C4 C 1.3202(3) 0.0613(2) -0.10482(19) 0.0696(6) Uani 1 1 d . . .
H4 H 1.4097 0.0150 -0.1230 0.083 Uiso 1 1 calc R . .
C5 C 1.2948(2) 0.1252(2) 0.00984(17) 0.0639(5) Uani 1 1 d . . .
H5 H 1.3644 0.1289 0.0777 0.077 Uiso 1 1 calc R . .
C6 C 1.1490(2) 0.18069(17) 0.00247(15) 0.0506(4) Uani 1 1 d . . .
C7 C 1.0584(2) 0.25405(16) 0.08688(14) 0.0471(4) Uani 1 1 d . . .
C8 C 0.9147(2) 0.29464(17) 0.04731(14) 0.0470(4) Uani 1 1 d . . .
C11 C 0.8539(2) 0.18849(16) -0.27122(14) 0.0479(4) Uani 1 1 d . . .
C12 C 0.9361(2) 0.1833(2) -0.37281(15) 0.0602(5) Uani 1 1 d . . .
H12 H 1.0504 0.1916 -0.3672 0.072 Uiso 1 1 calc R . .
C13 C 0.8490(3) 0.1660(2) -0.48229(16) 0.0678(5) Uani 1 1 d . . .
H13 H 0.9051 0.1629 -0.5497 0.081 Uiso 1 1 calc R . .
C14 C 0.6807(3) 0.15343(19) -0.49187(17) 0.0652(5) Uani 1 1 d . . .
H14 H 0.6226 0.1402 -0.5657 0.078 Uiso 1 1 calc R . .
C15 C 0.5976(3) 0.1604(2) -0.39191(17) 0.0637(5) Uani 1 1 d . . .
H15 H 0.4833 0.1530 -0.3984 0.076 Uiso 1 1 calc R . .
C16 C 0.6830(2) 0.17838(18) -0.28196(16) 0.0550(4) Uani 1 1 d . . .
H16 H 0.6260 0.1837 -0.2149 0.066 Uiso 1 1 calc R . .
C21 C 0.7956(2) 0.36743(16) 0.11420(14) 0.0464(4) Uani 1 1 d . . .
C22 C 0.7356(2) 0.48023(18) 0.07513(16) 0.0576(5) Uani 1 1 d . . .
H22 H 0.7713 0.5093 0.0070 0.069 Uiso 1 1 calc R . .
C23 C 0.6239(3) 0.5495(2) 0.13601(18) 0.0649(5) Uani 1 1 d . . .
H23 H 0.5860 0.6258 0.1097 0.078 Uiso 1 1 calc R . .
C24 C 0.5686(2) 0.5057(2) 0.23564(17) 0.0652(5) Uani 1 1 d . . .
H24 H 0.4927 0.5521 0.2766 0.078 Uiso 1 1 calc R . .
C25 C 0.6252(3) 0.3934(2) 0.27493(17) 0.0658(5) Uani 1 1 d . . .
H25 H 0.5871 0.3638 0.3422 0.079 Uiso 1 1 calc R . .
C26 C 0.7382(2) 0.32458(18) 0.21490(15) 0.0567(5) Uani 1 1 d . . .
H26 H 0.7762 0.2489 0.2421 0.068 Uiso 1 1 calc R . .
C31 C 1.1222(2) 0.28594(16) 0.21312(14) 0.0475(4) Uani 1 1 d . . .
C32 C 1.1347(2) 0.41748(18) 0.27574(16) 0.0573(5) Uani 1 1 d . . .
H32 H 1.1021 0.4886 0.2386 0.069 Uiso 1 1 calc R . .
C33 C 1.1953(3) 0.4441(2) 0.39268(18) 0.0685(6) Uani 1 1 d . . .
H33 H 1.2014 0.5326 0.4341 0.082 Uiso 1 1 calc R . .
C34 C 1.2466(3) 0.3404(2) 0.44818(18) 0.0694(6) Uani 1 1 d . . .
H34 H 1.2879 0.3587 0.5268 0.083 Uiso 1 1 calc R . .
C35 C 1.2364(3) 0.2096(2) 0.38693(17) 0.0650(5) Uani 1 1 d . . .
H35 H 1.2715 0.1394 0.4241 0.078 Uiso 1 1 calc R . .
C36 C 1.1746(2) 0.18246(18) 0.27093(15) 0.0546(4) Uani 1 1 d . . .
H36 H 1.1676 0.0935 0.2304 0.065 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0506(7) 0.0590(7) 0.0435(6) 0.0058(5) 0.0014(5) 0.0188(5)
C1 0.0493(10) 0.0442(8) 0.0473(9) 0.0027(7) 0.0059(7) 0.0101(7)
C2 0.0477(10) 0.0486(9) 0.0530(10) 0.0022(7) 0.0014(7) 0.0118(7)
C3 0.0580(11) 0.0628(11) 0.0625(11) -0.0040(9) 0.0055(9) 0.0201(9)
C4 0.0575(12) 0.0716(12) 0.0819(14) 0.0023(10) 0.0057(10) 0.0305(10)
C5 0.0559(12) 0.0697(12) 0.0673(12) 0.0056(10) -0.0041(9) 0.0256(9)
C6 0.0475(10) 0.0495(9) 0.0552(10) 0.0058(7) -0.0001(8) 0.0127(7)
C7 0.0468(9) 0.0447(8) 0.0501(9) 0.0082(7) -0.0015(7) 0.0095(7)
C8 0.0509(10) 0.0475(8) 0.0429(9) 0.0061(7) 0.0004(7) 0.0111(7)
C11 0.0527(10) 0.0442(8) 0.0469(9) 0.0038(7) 0.0021(7) 0.0111(7)
C12 0.0571(11) 0.0697(11) 0.0544(11) 0.0076(9) 0.0071(9) 0.0114(9)
C13 0.0807(15) 0.0756(13) 0.0478(11) 0.0088(9) 0.0069(10) 0.0126(11)
C14 0.0809(15) 0.0610(11) 0.0509(11) 0.0069(8) -0.0095(10) 0.0089(10)
C15 0.0567(12) 0.0671(12) 0.0653(12) 0.0088(9) -0.0096(9) 0.0097(9)
C16 0.0529(11) 0.0600(10) 0.0533(10) 0.0084(8) 0.0029(8) 0.0130(8)
C21 0.0448(9) 0.0481(9) 0.0458(9) 0.0043(7) 0.0005(7) 0.0095(7)
C22 0.0616(12) 0.0597(10) 0.0564(10) 0.0138(8) 0.0083(9) 0.0202(9)
C23 0.0670(13) 0.0618(11) 0.0704(12) 0.0102(9) 0.0064(10) 0.0278(9)
C24 0.0556(12) 0.0718(12) 0.0671(12) -0.0041(10) 0.0101(9) 0.0188(9)
C25 0.0689(13) 0.0726(12) 0.0586(11) 0.0097(9) 0.0186(10) 0.0134(10)
C26 0.0623(12) 0.0567(10) 0.0551(10) 0.0130(8) 0.0097(9) 0.0156(8)
C31 0.0428(9) 0.0486(9) 0.0509(9) 0.0081(7) -0.0001(7) 0.0078(7)
C32 0.0613(12) 0.0499(9) 0.0593(11) 0.0066(8) -0.0017(9) 0.0079(8)
C33 0.0727(14) 0.0601(11) 0.0651(12) -0.0056(9) -0.0039(10) 0.0013(9)
C34 0.0665(13) 0.0834(14) 0.0530(11) 0.0068(10) -0.0099(9) 0.0004(10)
C35 0.0629(12) 0.0715(12) 0.0613(11) 0.0202(10) -0.0085(9) 0.0076(9)
C36 0.0549(11) 0.0508(9) 0.0572(10) 0.0102(8) -0.0053(8) 0.0071(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3591(19) . ?
O1 C8 1.3813(18) . ?
C1 C2 1.361(2) . ?
C1 C11 1.471(2) . ?
C2 C3 1.428(2) . ?
C2 C6 1.464(2) . ?
C3 C4 1.360(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(2) . ?
C7 C8 1.359(2) . ?
C7 C31 1.488(2) . ?
C8 C21 1.475(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.392(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.388(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.385(2) . ?
C31 C36 1.392(2) . ?
C32 C33 1.381(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?