#------------------------------------------------------------------------------ #$Date: 2023-11-10 19:21:08 +0000 (Fri, 10 Nov 2023) $ #$Revision: 287519 $ #$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 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt '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_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-15 ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2010442 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 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 _cod_duplicate_entry 2003192