#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$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
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  268
_journal_page_last  270
_publ_section_title
;
(1\b,5\a,6\b)-10,10-(1,2-Ethylenedioxy)-1,5-di-methylbicyclo [4.4.0]decan-4-one
;
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Park, Kwangyong'
  'Swenson, Dale C.'
  'Scott, William J.'
  'Wiemer, David F.'
_chemical_formula_moiety  'C14 H22 O3'
_chemical_formula_sum  'C14 H22 O3'
_chemical_formula_weight  238.3
_symmetry_cell_setting  monoclinic
_cell_length_a  7.8890(10)
_cell_length_b  19.490(3)
_cell_length_c  8.5590(10)
_cell_angle_alpha  90
_cell_angle_beta  101.700(10)
_cell_angle_gamma  90
_cell_volume  1288.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.23
_refine_ls_R_factor_obs  0.046
_refine_ls_wR_factor_obs  0.072
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_
_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_
_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
_cod_database_code 2010442