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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001803.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_2001803
loop_
_publ_author_name
'Galinis, D. L.'
'Swenson, D. C.'
'Wiemer, D. F.'
_publ_section_title
;
 Structure of a 2'-oxo-8.1'-neolignan
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              770
_journal_page_last               772
_journal_paper_doi               10.1107/S0108270192009557
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H20 O5'
_chemical_formula_weight         340.38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.628(4)
_cell_length_b                   12.604(6)
_cell_length_c                   20.774(11)
_cell_volume                     1735.4(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.0876
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             720
_cod_data_source_file            gr0196.cif
_cod_data_source_block           gr0196_structure_1_of_1
_cod_original_cell_volume        1735(3)
_cod_database_code               2001803
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 -.2492(4) -.1883(2) .70450(10)
O2 .0116(4) -.2209(2) .77460(10)
O3 .6881(4) -.0018(2) .49210(10)
O4 .1180(4) .2307(2) .37370(10)
O5 .4103(5) .3118(2) .40580(10)
C1 .1507(5) -.0614(3) .6076(2)
C1' .3750(5) -.0158(2) .43600(10)
C2 -.0435(6) -.0941(3) .6223(2)
C2' .2149(6) .0517(2) .4059(2)
C3' .2445(5) .1553(3) .39980(10)
C3 -.0724(5) -.1469(3) .6796(2)
C4' .4252(6) .2076(2) .4200(2)
C4 .0822(6) -.1667(3) .72150(10)
C5' .5781(6) .1595(3) .4493(2)
C5 .2737(6) -.1351(3) .7090(2)
C6' .5600(5) .0463(3) .46200(10)
C6 .3049(6) -.0812(3) .6514(2)
C7' .4631(6) -.0935(3) .3843(2)
C7 .1959(6) -.0069(3) .5443(2)
C8 .2873(6) -.0812(2) .4933(2)
C8' .5794(8) -.0404(3) .3311(2)
C9 .1330(7) -.1648(3) .4731(2)
C9' .7617(7) -.0645(3) .3126(2)
C10 -.1948(7) -.2391(4) .7635(2)
C10' .2215(7) .3299(3) .3751(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C3 1.383(4)
O1 C10 1.427(5)
O2 C4 1.377(4)
O2 C10 1.408(5)
O3 C6' 1.216(4)
O4 C3' 1.376(4)
O4 C10' 1.424(5)
O5 C4' 1.345(4)
O5 C10' 1.424(5)
C1 C2 1.386(5)
C1 C6 1.389(5)
C1 C7 1.510(5)
C1' C2' 1.496(5)
C1' C6' 1.551(5)
C1' C7' 1.564(5)
C1' C8 1.557(4)
C2 C3 1.374(5)
C2' C3' 1.323(5)
C3' C4' 1.430(5)
C3 C4 1.366(5)
C4' C5' 1.328(5)
C4 C5 1.356(5)
C5' C6' 1.452(5)
C5 C6 1.388(5)
C7' C8' 1.502(5)
C7 C8 1.535(5)
C8 C9 1.525(5)
C8' C9' 1.305(6)
