#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101069.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_2101069
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            'C22 H20 O4'
_chemical_formula_weight         348.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.910(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.1210(10)
_cell_length_b                   20.4860(10)
_cell_length_c                   10.0280(10)
_cell_volume                     1839.9(3)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.66
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             736
_cod_data_source_file            hh0633.cif
_cod_data_source_block           hh0633b
_cod_database_code               2101069
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .0106(2) .31638(7) .4617(2)
O2 .2269(2) .36977(8) .4795(2)
O3 .2693(2) .04000(6) .57360(10)
O4 .4763(3) .08467(9) .6917(2)
C1 .2936(2) .05291(9) .2833(2)
C2 .2088(3) .03490(10) .1600(2)
C3 .0962(3) .07560(10) .0966(2)
C4 .0680(2) .13340(10) .1570(2)
C4A .1551(2) .15296(8) .2801(2)
C5 .3761(3) .31990(10) .2415(2)
C6 .5146(3) .32740(10) .2069(3)
C7 .6331(3) .28990(10) .2704(3)
C8A .4719(2) .23318(8) .3958(2)
C8 .6128(2) .24430(10) .3652(2)
C9A .2712(2) .11245(8) .3446(2)
C9 .3680(2) .12981(8) .4762(2)
C10 .1154(2) .21358(8) .3440(2)
C10A .3521(2) .27214(8) .3349(2)
C11 .4564(2) .18246(8) .4966(2)
C12 .2020(2) .26607(8) .3711(2)
C13 .1500(2) .32321(9) .4422(2)
C14 -.0445(4) .3662(2) .5407(4)
C15 .3793(2) .08339(9) .5927(2)
C16 .2714(3) -.01160(10) .6748(2)
C17 .1906(5) .0106(2) .7820(3)
C18 .1968(7) -.0694(2) .5994(5)
H1 .370(3) .0240(10) .325(2)
H2 .226(3) -.0070(10) .119(2)
H3 .032(3) .0670(10) .011(3)
H4 -.016(3) .1610(10) .119(2)
H5 .292(3) .3500(10) .206(2)
H6 .523(3) .3610(10) .140(3)
H7 .733(3) .2920(10) .253(3)
H8 .699(3) .2180(10) .413(2)
H10 .017(3) .2140(10) .365(2)
H11 .524(3) .1870(10) .591(2)
H14A .021(5) .374(2) .625(4)
H14C -.156(5) .357(2) .522(4)
H14B -.035(4) .408(2) .490(3)
H16 .380(4) -.0160(10) .721(3)
H17A .079(5) .013(2) .739(4)
H17B .230(4) .055(2) .820(4)
H17C .210(4) -.025(2) .858(3)
H18A .205(5) -.104(2) .666(4)
H18B .084(8) -.053(3) .572(7)
H18C .249(5) -.075(2) .535(5)
