#------------------------------------------------------------------------------
#$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010442.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_2010442
loop_
_publ_author_name
'Park, Kwangyong'
'Swenson, Dale C.'
'Scott, William J.'
'Wiemer, David F.'
_publ_section_title
;
(1\b,5\a,6\b)-10,10-(1,2-Ethylenedioxy)-1,5-di-methylbicyclo [4.4.0]decan-4-one
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              268
_journal_page_last               270
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H22 O3'
_chemical_formula_sum            'C14 H22 O3'
_chemical_formula_weight         238.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8890(10)
_cell_length_b                   19.490(3)
_cell_length_c                   8.5590(10)
_cell_measurement_temperature    295
_cell_volume                     1288.7(6)
_exptl_crystal_density_diffrn    1.23
_refine_ls_R_factor_obs          0.046
_refine_ls_wR_factor_obs         0.072
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010442
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.0840(10) 0.1340(10) 0.0615(8) -0.0210(10) -0.0175(7) 0.0257(9)
O(2) 0.0471(6) 0.0532(6) 0.0465(5) -0.0133(5) -0.0007(4) 0.0088(5)
O(3) 0.0438(6) 0.0679(7) 0.0630(6) -0.0178(5) -0.0006(5) 0.0188(6)
C(1) 0.0381(7) 0.0387(7) 0.0443(7) 0.0013(6) 0.0084(5) 0.0039(6)
C(2) 0.0488(8) 0.0600(10) 0.0511(8) -0.0091(7) 0.0106(6) 0.0113(7)
C(3) 0.0710(10) 0.0810(10) 0.0461(8) -0.0080(10) 0.0159(7) 0.0105(8)
C(4) 0.0700(10) 0.0710(10) 0.0398(8) -0.0074(9) 0.0033(7) -0.0015(8)
C(5) 0.0620(10) 0.0535(9) 0.0468(8) -0.0145(8) 0.0039(7) -0.0030(7)
C(6) 0.0424(7) 0.0433(8) 0.0400(7) -0.0061(6) 0.0060(6) 0.0039(6)
C(7) 0.0377(8) 0.0690(10) 0.0581(9) 0.0028(8) 0.0083(6) -0.0006(8)
C(8) 0.0555(9) 0.0690(10) 0.0660(10) 0.0128(9) 0.0163(7) -0.0124(9)
C(9) 0.0640(10) 0.0482(9) 0.0620(9) 0.0001(8) 0.0069(8) -0.0135(7)
C(10) 0.0391(7) 0.0407(8) 0.0481(7) -0.0069(6) 0.0047(6) 0.0041(6)
C(11) 0.0576(9) 0.0600(10) 0.0670(10) 0.0181(8) 0.0113(8) -0.0040(9)
C(12) 0.0860(10) 0.1030(10) 0.0630(10) -0.0490(10) -0.0024(9) -0.0030(10)
C(13) 0.0518(9) 0.0700(10) 0.0527(9) -0.0133(8) -0.0016(7) 0.0086(8)
C(14) 0.0484(9) 0.0680(10) 0.0549(9) -0.0104(8) 0.0003(7) 0.0008(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
O(1) 0.4615(2) 0.87210(10) 0.1527(2) 0.0978(5) Uani
O(2) 0.91590(10) 0.85509(6) 0.84810(10) 0.0504(3) Uani
O(3) 1.06640(10) 0.93121(6) 0.72650(10) 0.0598(4) Uani
C(1) 0.8336(2) 0.86594(8) 0.5612(2) 0.0404(4) Uani
C(2) 0.8426(2) 0.91508(9) 0.4218(2) 0.0531(5) Uani
C(3) 0.7603(3) 0.88570(10) 0.2588(2) 0.0655(5) Uani
C(4) 0.5842(3) 0.85650(10) 0.2549(2) 0.0613(5) Uani
C(5) 0.5703(2) 0.80745(9) 0.3882(2) 0.0550(5) Uani
C(6) 0.6438(2) 0.84245(8) 0.5514(2) 0.0422(4) Uani
C(7) 0.5260(2) 0.90090(10) 0.5847(2) 0.0552(5) Uani
C(8) 0.5950(2) 0.93550(10) 0.7431(2) 0.0632(5) Uani
C(9) 0.7778(2) 0.96122(9) 0.7524(2) 0.0588(5) Uani
C(10) 0.8976(2) 0.90382(8) 0.7212(2) 0.0432(4) Uani
C(11) 0.9534(2) 0.80430(10) 0.5562(2) 0.0617(5) Uani
C(12) 0.3883(3) 0.77880(10) 0.3735(3) 0.0865(6) Uani
C(13) 1.0684(2) 0.87280(10) 0.9620(2) 0.0599(5) Uani
C(14) 1.1795(2) 0.90870(10) 0.8675(2) 0.0585(5) Uani
H(11A) 0.9427 0.7730 0.6387 0.08* Uiso
H(11B) 0.9217 0.7820 0.4556 0.08* Uiso
H(11C) 1.0698 0.8197 0.5708 0.08* Uiso
H(12B) 0.3858 0.7481 0.4594 0.1* Uiso
H(12C) 0.3559 0.7549 0.2752 0.1* Uiso
H(12A) 0.3095 0.8154 0.3766 0.1* Uiso
H(2A) 0.7839 0.9563 0.4373 0.06* Uiso
H(2B) 0.9607 0.9248 0.4227 0.06* Uiso
H(3A) 0.7508 0.9212 0.1816 0.08* Uiso
H(3B) 0.8329 0.8503 0.2328 0.08* Uiso
H(5) 0.6391 0.7680 0.3808 0.06* Uiso
H(6) 0.6455 0.8095 0.6334 0.05* Uiso
H(7A) 0.5173 0.9340 0.5020 0.06* Uiso
H(7B) 0.4144 0.8828 0.5857 0.06* Uiso
H(8A) 0.5224 0.9731 0.7551 0.08* Uiso
H(8B) 0.5946 0.9034 0.8265 0.08* Uiso
H(9A) 0.7764 0.9962 0.6749 0.08* Uiso
H(9B) 0.8202 0.9794 0.8559 0.08* Uiso
H(13A) 1.0408 0.9022 1.0417 0.08* Uiso
H(13B) 1.1243 0.8328 1.0107 0.08* Uiso
H(14A) 1.2639 0.8782 0.8421 0.08* Uiso
H(14B) 1.2356 0.9467 0.9253 0.08* Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(4) 1.205(2) yes
O(2) C(10) 1.428(2) yes
O(2) C(13) 1.428(2) yes
O(3) C(10) 1.427(2) yes
O(3) C(14) 1.417(2) yes
C(1) C(2) 1.543(2) yes
C(1) C(6) 1.552(2) yes
C(1) C(10) 1.548(2) yes
C(1) C(11) 1.534(2) yes
C(2) C(3) 1.526(2) yes
C(3) C(4) 1.496(3) yes
C(4) C(5) 1.510(3) yes
C(5) C(6) 1.556(2) yes
C(5) C(12) 1.522(3) yes
C(6) C(7) 1.533(2) yes
C(7) C(8) 1.513(2) yes
C(8) C(9) 1.514(3) yes
C(9) C(10) 1.523(2) yes
C(13) C(14) 1.483(3) yes
C(2) H(2A) 0.950(2) no
C(2) H(2B) 0.950(2) no
C(3) H(3A) 0.950(2) no
C(3) H(3B) 0.950(2) no
C(5) H(5) 0.950(2) no
C(6) H(6) 0.950(2) no
C(7) H(7A) 0.950(2) no
C(7) H(7B) 0.950(2) no
C(8) H(8A) 0.950(2) no
C(8) H(8B) 0.950(2) no
C(9) H(9A) 0.950(2) no
C(9) H(9B) 0.950(2) no
C(11) H(11A) 0.950(2) no
C(11) H(11B) 0.951(2) no
C(11) H(11C) 0.950(2) no
C(12) H(12B) 0.950(2) no
C(12) H(12C) 0.950(2) no
C(12) H(12A) 0.950(2) no
C(13) H(13A) 0.950(2) no
C(13) H(13B) 0.950(2) no
C(14) H(14A) 0.950(2) no
C(14) H(14B) 0.950(2) no