#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008107.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_2008107 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _publ_section_title ; 8-Hydroxycedran-9-one ; loop_ _publ_author_name 'Ai, Hui' 'Song, Yi-Lin' 'Tao, Feng-Gang' _chemical_formula_moiety 'C15 H24 O2' _chemical_formula_sum 'C30 H48 O4' _chemical_formula_iupac 'C15 H24 O2' _chemical_formula_weight 236.355 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' _cell_length_a 13.455(5) _cell_length_b 30.610(10) _cell_length_c 6.694(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2757(2) _cell_formula_units_Z 4.00 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 0.569 _refine_ls_R_factor_obs 0.056 _refine_ls_wR_factor_obs 0.057 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 _atom_site_calc_flag _atom_site_calc_attached_atom O1 -0.8219(2) -0.06040(10) -1.1305(5) 0.0800 Uij ? ? O2 -0.8102(2) -0.12609(8) -0.7586(4) 0.0550 Uij ? ? O3 -0.7702(2) -0.16044(10) -0.3776(5) 0.0639 Uij ? ? O4 -0.6439(2) -0.15640(10) 0.0356(5) 0.0664 Uij ? ? C1 -1.0455(3) -0.09450(10) -0.9018(7) 0.0519 Uij ? ? C2 -1.1492(4) -0.1128(2) -0.9607(9) 0.0793 Uij ? ? C3 -1.2069(4) -0.0720(2) -1.0260(10) 0.1013 Uij ? ? C4 -1.1718(4) -0.0365(2) -0.8853(10) 0.0938 Uij ? ? C5 -1.0575(3) -0.04320(10) -0.8861(7) 0.0557 Uij ? ? C6 -0.9936(4) -0.02890(10) -0.7036(7) 0.0587 Uij ? ? C7 -0.9312(3) -0.07100(10) -0.6546(6) 0.0477 Uij ? ? C8 -0.8387(3) -0.08030(10) -0.7861(7) 0.0498 Uij ? ? C9 -0.8694(3) -0.07970(10) -1.0055(7) 0.0492 Uij ? ? C10 -0.9633(3) -0.1046(2) -1.0559(6) 0.0565 Uij ? ? C11 -1.0082(3) -0.10680(10) -0.6961(7) 0.0524 Uij ? ? C12 -1.1528(5) -0.1501(2) -1.1090(10) 0.1124 Uij ? ? C13 -1.0540(5) -0.0177(2) -0.5173(9) 0.0921 Uij ? ? C14 -0.9328(4) 0.01200(10) -0.7596(10) 0.0865 Uij ? ? C15 -0.7487(3) -0.05190(10) -0.7431(8) 0.0724 Uij ? ? C16 -0.5062(3) -0.15430(10) -0.3938(6) 0.0470 Uij ? ? C17 -0.4211(4) -0.1280(2) -0.4928(8) 0.0707 Uij ? ? C18 -0.3544(4) -0.1637(2) -0.5678(9) 0.0952 Uij ? ? C19 -0.4220(4) -0.1989(2) -0.6448(8) 0.0838 Uij ? ? C20 -0.5164(3) -0.19710(10) -0.5138(7) 0.0494 Uij ? ? C21 -0.5388(3) -0.23330(10) -0.3584(7) 0.0565 Uij ? ? C22 -0.5554(3) -0.20750(10) -0.1602(6) 0.0481 Uij ? ? C23 -0.6597(3) -0.18670(10) -0.1235(7) 0.0485 Uij ? ? C24 -0.6868(3) -0.15960(10) -0.3033(6) 0.0470 Uij ? ? C25 -0.6075(3) -0.13040(10) -0.3850(7) 0.0554 Uij ? ? C26 -0.4819(3) -0.17050(10) -0.1868(6) 0.0528 Uij ? ? C27 -0.4540(5) -0.0962(2) -0.6579(9) 0.0880 Uij ? ? C28 -0.4489(4) -0.2643(2) -0.3202(9) 0.0851 Uij ? ? C29 -0.6255(4) -0.26260(10) -0.4295(8) 0.0784 Uij ? ? C30 -0.7391(4) -0.2186(2) -0.0597(8) 0.0712 Uij ? ? H1 -1.1805 -0.1226 -0.8259 0.1020 Uij ? ? H2 -1.1954 -0.0626 -1.1828 0.1020 Uij ? ? H3 -1.2808 -0.0755 -1.0069 0.1020 Uij ? ? H4 -1.1869 -0.0071 -0.9386 0.1149 Uij ? ? H5 -1.1986 -0.0373 -0.7294 0.1020 Uij ? ? H6 -1.0320 -0.0284 -1.0106 0.1020 Uij ? ? H7 -0.9077 -0.0709 -0.4943 0.1020 Uij ? ? H8 -0.9502 -0.1418 -1.0631 0.1020 Uij ? ? H9 -0.9825 -0.0992 -1.2032 0.1020 Uij ? ? H10 -1.0634 -0.1076 -0.5836 0.1020 Uij ? ? H11 -0.9803 -0.1384 -0.6979 0.1020 Uij ? ? H12 -1.2159 -0.1630 -1.1233 0.1020 Uij ? ? H13 -1.1306 -0.1421 -1.2486 0.1020 Uij ? ? H14 -1.1023 -0.1754 -1.0656 0.1020 Uij ? ? H15 -1.1031 -0.0458 -0.4472 0.1149 Uij ? ? H16 -1.0985 0.0103 -0.5709 0.1020 Uij ? ? H17 -1.0158 -0.0111 -0.3927 0.1020 Uij ? ? H18 -0.9833 0.0326 -0.7894 0.1020 Uij ? ? H19 -0.8880 0.0178 -0.6405 0.1020 Uij ? ? H20 -0.9058 0.0123 -0.9029 0.1020 Uij ? ? H21 -0.7680 -0.0208 -0.7749 0.1020 Uij ? ? H22 -0.7385 -0.0498 -0.5970 0.1020 Uij ? ? H23 -0.6732 -0.0703 -0.8185 0.1020 Uij ? ? H24 -0.7942 -0.1360 -0.6202 0.1020 Uij ? ? H25 -0.3862 -0.1114 -0.3795 0.1020 Uij ? ? H26 -0.3121 -0.1558 -0.6949 0.1020 Uij ? ? H27 -0.3153 -0.1753 -0.4519 0.1153 Uij ? ? H28 -0.4374 -0.1855 -0.8022 0.1020 Uij ? ? H29 -0.4022 -0.2226 -0.6664 0.1020 Uij ? ? H30 -0.5703 -0.1944 -0.6048 0.1020 Uij ? ? H31 -0.5445 -0.2201 -0.0391 0.1020 Uij ? ? H32 -0.6018 -0.1097 -0.2862 0.1020 Uij ? ? H33 -0.6253 -0.1233 -0.5333 0.1020 Uij ? ? H34 -0.4107 -0.1766 -0.1863 0.1020 Uij ? ? H35 -0.4869 -0.1491 -0.0913 0.1020 Uij ? ? H36 -0.4902 -0.1172 -0.7688 0.1020 Uij ? ? H37 -0.3970 -0.0851 -0.7286 0.1020 Uij ? ? H38 -0.5007 -0.0711 -0.5538 0.1020 Uij ? ? H39 -0.3728 -0.2484 -0.2962 0.1020 Uij ? ? H40 -0.4351 -0.2848 -0.4308 0.1020 Uij ? ? H41 -0.4689 -0.2844 -0.1869 0.1020 Uij ? ? H42 -0.5985 -0.2797 -0.5668 0.1020 Uij ? ? H43 -0.6403 -0.2889 -0.3133 0.1020 Uij ? ? H44 -0.6867 -0.2451 -0.4762 0.1020 Uij ? ? H45 -0.7538 -0.2320 -0.1688 0.1020 Uij ? ? H46 -0.7177 -0.2307 0.0749 0.1020 Uij ? ? H47 -0.8030 -0.1976 0.0110 0.1020 Uij ? ? H48 -0.6959 -0.1528 0.0876 0.1020 Uij ? ? 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 O1 0.070(2) 0.111(3) 0.058(2) -0.020(2) 0.009(2) 0.028(2) O2 0.062(2) 0.049(2) 0.054(2) 0.015(2) -0.004(2) 0.002(2) O3 0.051(2) 0.072(2) 0.070(2) 0.002(2) -0.011(2) 0.007(2) O4 0.059(2) 0.083(2) 0.057(2) 0.001(2) 0.007(2) -0.017(2) C1 0.051(3) 0.053(3) 0.052(3) -0.009(2) -0.001(2) 0.009(2) C2 0.053(3) 0.106(4) 0.079(4) -0.026(3) -0.006(3) 0.014(4) C3 0.043(3) 0.158(6) 0.103(5) -0.001(4) -0.011(3) 0.024(5) C4 0.058(3) 0.118(5) 0.105(5) 0.027(3) -0.007(4) 0.003(5) C5 0.045(3) 0.058(3) 0.064(3) 0.011(2) -0.004(3) 0.011(3) C6 0.071(3) 0.042(2) 0.064(3) 0.015(2) 0.005(3) 0.008(2) C7 0.064(3) 0.037(2) 0.042(2) -0.002(2) 0.004(2) 0.002(2) C8 0.049(3) 0.048(3) 0.052(3) 0.004(2) 0.000(2) 0.005(2) C9 0.047(2) 0.054(3) 0.046(3) 0.008(2) 0.004(2) 0.008(2) C10 0.052(3) 0.074(3) 0.044(3) -0.005(2) -0.001(2) -0.001(2) C11 0.057(3) 0.049(2) 0.051(3) -0.002(2) 0.008(2) 0.010(2) C12 0.092(4) 0.120(5) 0.125(6) -0.053(4) -0.030(4) -0.006(5) C13 0.118(5) 0.085(4) 0.073(4) 0.043(4) 0.008(4) -0.005(3) C14 0.107(4) 0.043(2) 0.110(5) 0.001(3) -0.034(4) 0.011(3) C15 0.058(3) 0.064(3) 0.095(4) -0.012(3) -0.020(3) 0.004(3) C16 0.043(2) 0.054(2) 0.044(3) -0.003(2) -0.004(2) -0.004(2) C17 0.058(3) 0.101(4) 0.053(3) -0.020(3) 0.003(3) -0.001(3) C18 0.067(4) 0.124(5) 0.095(5) 0.007(4) 0.023(4) 0.009(4) C19 0.074(4) 0.110(4) 0.067(4) 0.014(3) 0.006(3) -0.030(4) C20 0.046(2) 0.061(3) 0.042(2) 0.009(2) -0.006(2) -0.012(2) C21 0.057(3) 0.048(2) 0.064(3) 0.008(2) -0.005(3) -0.008(2) C22 0.046(3) 0.053(2) 0.046(3) -0.001(2) -0.005(2) 0.002(2) C23 0.049(3) 0.051(2) 0.045(3) -0.003(2) 0.004(2) -0.001(2) C24 0.051(3) 0.044(2) 0.046(2) 0.009(2) 0.000(2) -0.009(2) C25 0.064(3) 0.048(2) 0.055(3) -0.002(2) 0.000(3) 0.005(2) C26 0.041(3) 0.073(3) 0.044(3) -0.006(2) -0.001(2) -0.008(2) C27 0.096(4) 0.091(4) 0.076(4) -0.024(3) 0.030(4) 0.012(3) C28 0.084(4) 0.067(3) 0.105(5) 0.031(3) -0.003(4) -0.004(3) C29 0.085(4) 0.058(3) 0.093(4) -0.006(3) -0.010(4) -0.016(3) C30 0.063(3) 0.086(3) 0.065(3) -0.014(3) 0.004(3) 0.011(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C9 ? ? 1.207(5) ? O2 C8 ? ? 1.465(4) ? O3 C24 ? ? 1.227(5) ? O4 C23 ? ? 1.429(5) ? C1 C2 ? ? 1.554(7) ? C1 C5 ? ? 1.583(6) ? C1 C10 ? ? 1.544(6) ? C1 C11 ? ? 1.513(6) ? C2 C3 ? ? 1.532(8) ? C2 C12 ? ? 1.514(8) ? C3 C4 ? ? 1.515(8) ? C4 C5 ? ? 1.552(7) ? C5 C6 ? ? 1.557(6) ? C6 C7 ? ? 1.573(6) ? C6 C13 ? ? 1.528(7) ? C6 C14 ? ? 1.541(6) ? C7 C8 ? ? 1.551(6) ? C7 C11 ? ? 1.532(6) ? C8 C9 ? ? 1.526(6) ? C8 C15 ? ? 1.518(6) ? C9 C10 ? ? 1.515(6) ? C16 C17 ? ? 1.549(6) ? C16 C20 ? ? 1.542(5) ? C16 C25 ? ? 1.549(6) ? C16 C26 ? ? 1.507(6) ? C17 C18 ? ? 1.502(7) ? C17 C27 ? ? 1.538(7) ? C18 C19 ? ? 1.501(8) ? C19 C20 ? ? 1.544(6) ? C20 C21 ? ? 1.550(6) ? C21 C22 ? ? 1.561(6) ? C21 C28 ? ? 1.559(6) ? C21 C29 ? ? 1.546(6) ? C22 C23 ? ? 1.560(6) ? C22 C26 ? ? 1.514(6) ? C23 C24 ? ? 1.506(6) ? C23 C30 ? ? 1.510(6) ? C24 C25 ? ? 1.496(6) ? _cod_database_code 2008107