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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/2/00/11/2001103.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_2001103
loop_
_publ_author_name
'Mackay, M. F.'
'Banwell, M. G.'
'Reum, M. E.'
'Richards, S. L.'
_publ_section_title
;
 Structures of three
 2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxolan-4-ols
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              70
_journal_page_last               73
_journal_paper_doi               10.1107/S0108270191004456
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H18 O5'
_chemical_formula_weight         290.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.7730(10)
_cell_length_b                   25.9530(10)
_cell_length_c                   10.8180(10)
_cell_volume                     3024.6(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.70
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      1.276(5)
_exptl_crystal_F_000             1232
_cod_data_source_file            an0328.cif
_cod_data_source_block           an0328c
_cod_original_cell_volume        3024.6(3)
_cod_database_code               2001103
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .20590(10) -.44870(10) .52300(10)
C(2) .2212(2) -.42990(10) .6472(2)
O(3) .28900(10) -.46870(10) .71170(10)
C(3a) .3547(2) -.49790(10) .6214(2)
C(4) .3847(2) -.55080(10) .6732(2)
C(5) .2660(2) -.57940(10) .7055(2)
C(6) .1722(2) -.57800(10) .6036(2)
C(7) .1714(2) -.54070(10) .5201(2)
C(7a) .2646(2) -.49840(10) .5136(2)
C(1') .2936(3) -.38010(10) .6433(3)
C(2') .0964(2) -.42470(10) .7094(3)
O(4) .4523(2) -.57610(10) .5778(2)
O(5) .30500(10) -.63200(10) .73480(10)
C(1''') .2274(2) -.66050(10) .8021(2)
O(1''') .12400(10) -.64660(10) .8303(2)
C(1'') .2809(2) -.71080(10) .8390(2)
C(2'') .2108(3) -.74220(10) .9148(2)
C(3'') .2592(4) -.78890(10) .9546(3)
C(4'') .3764(4) -.80410(10) .9205(3)
C(5'') .4449(3) -.77310(10) .8446(3)
C(6'') .3989(2) -.72630(10) .8031(3)
H(3a) .434(2) -.4810(10) .599(2)
H(4) .435(2) -.5460(10) .752(2)
H(5) .228(2) -.5640(10) .781(2)
H(6) .109(2) -.6050(10) .607(2)
H(7) .103(2) -.5400(10) .459(2)
H(7a) .309(2) -.5000(10) .433(2)
H(O4) .498(3) -.5990(10) .606(3)
H(1'a) .374(3) -.3850(10) .603(2)
H(1'b) .311(3) -.3680(10) .731(3)
H(1'c) .249(3) -.3560(10) .595(3)
H(2'a) .049(3) -.3980(10) .664(3)
H(2'b) .111(3) -.4130(10) .792(3)
H(2'c) .054(3) -.4590(10) .703(3)
H(2'') .128(3) -.7300(10) .934(3)
H(3'') .208(3) -.8100(10) 1.003(4)
H(4'') .413(3) -.8400(10) .952(3)
H(5'') .527(4) -.7880(10) .811(4)
H(6'') .488(2) -.7040(10) .750(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.438(3)
O(1) C(7a) 1.440(3)
C(2) O(3) 1.426(3)
C(2) C(1') 1.510(4)
C(2) C(2') 1.509(3)
O(3) C(3a) 1.425(2)
C(3a) C(4) 1.518(4)
C(3a) C(7a) 1.517(3)
C(4) O(4) 1.424(3)
C(4) C(5) 1.519(3)
C(5) C(6) 1.496(3)
C(5) O(5) 1.463(3)
C(6) C(7) 1.324(3)
C(7a) C(7) 1.489(3)
O(5) C(1''') 1.333(2)
C(1''') O(1''') 1.210(3)
C(1''') C(1'') 1.482(4)
C(1'') C(2'') 1.381(4)
C(1'') C(6'') 1.389(3)
C(2'') C(3'') 1.388(4)
C(3'') C(4'') 1.373(6)
C(4'') C(5'') 1.366(5)
C(5'') C(6'') 1.387(4)
