#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101068
loop_
_publ_author_name
'Pokkuluri, P. R.'
'Scheffer, J. R.'
'Trotter, J.'
_publ_section_title
;
 Cyclooctatetraene formation in the photolyses of dibenzobarrelene
 diesters
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1049
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108768193006196
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H18 O4'
_chemical_formula_weight         334.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.364(4)
_cell_length_b                   10.485(3)
_cell_length_c                   9.031(4)
_cell_volume                     1738.9(10)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.68
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             704
_cod_data_source_file            hh0633.cif
_cod_data_source_block           hh0633a
_cod_original_cell_volume        1739(2)
_cod_database_code               2101068
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .5342(2) 1.1651(3) .2595
O2 .4501(2) 1.0374(4) .1635(8)
O3 .7983(2) .9718(4) .5092(7)
O4 .8428(2) 1.0275(4) .2890(7)
C1 .5050(3) .7682(6) .1972(9)
C2 .4934(3) .6527(6) .2700(10)
C3 .5393(4) .6160(6) .3800(10)
C4 .5976(3) .6885(5) .4179(8)
C4A .6135(2) .8033(5) .3435(7)
C5 .7960(3) .7921(6) .0993(9)
C6 .8051(3) .7568(6) -.0470(10)
C7 .7588(3) .8024(7) -.1530(10)
C8 .7017(3) .8839(7) -.1113(8)
C8A .6901(2) .9154(5) .0350(7)
C9 .6297(2) 1.0046(5) .0708(8)
C9A .5661(2) .8425(4) .2321(7)
C10A .7386(3) .8705(5) .1429(7)
C10 .6770(3) .8755(5) .3892(9)
C11 .5749(2) .9714(5) .1614(7)
C12 .7331(2) .9066(4) .3018(8)
C13 .5129(3) 1.0597(5) .1911(8)
C14 .4801(3) 1.2586(6) .2920(10)
C15 .7970(3) .9755(5) .3632(8)
C16 .8565(4) 1.0377(8) .5800(10)
C17 .6349(3) 1.1317(6) -.0050(10)
H1 .4715 .7966 .1241
H2 .4537 .5997 .2420
H3 .5304 .5384 .4314
H4 .6283 .6613 .4964
H5 .828 .751 .173
H6 .855 .685 -.081
H7 .769 .783 -.266
H8 .673 .914 -.192
H10 .679 .892 .502
H14A .4581 1.2862 .2021
H14C .4441 1.2255 .3545
H14B .5022 1.3293 .3398
H16A .9016 1.0025 .5484
H16C .8521 1.0291 .6840
H16B .8547 1.1254 .5537
H17C .6777 1.1344 -.0636
H17A .5934 1.1437 -.0663
H17B .6367 1.1974 .0674
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063183