#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010478.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_2010478 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 280 _journal_page_last 282 _publ_section_title ; (+-)-7,7,9\b-Trimethyl-6(\aH)-cis-tricyclo[6.3.1.0^1,6^]dodecan-2-one. ; loop_ _publ_author_name 'Mukherjee, Monika' 'Mukherjee, Alok K.' 'Das, Sarbani' 'Mukherjee, Debabrata' 'Helliwell, Madeleine' _chemical_formula_moiety 'C15 H24 O' _chemical_formula_sum 'C15 H24 O' _chemical_formula_weight 220.34 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 9.958(3) _cell_length_b 9.961(4) _cell_length_c 12.978(6) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_volume 1287.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.137 _diffrn_ambient_temperature 294(2) _refine_ls_R_factor_obs 0.0502 _refine_ls_wR_factor_obs 0.1217 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 0.0535(3) 0.1891(3) -0.2387(2) 0.0756(9) Uani d . 1 . O C1 0.0728(3) 0.0358(3) -0.0994(2) 0.0390(7) Uani d . 1 . C C2 0.0021(4) 0.0987(3) -0.1903(2) 0.0491(8) Uani d . 1 . C C3 -0.1324(5) 0.0417(6) -0.2210(3) 0.0758(13) Uani d . 1 . C C4 -0.2199(4) -0.0062(6) -0.1333(3) 0.0701(12) Uani d . 1 . C C5 -0.1646(4) 0.0368(5) -0.0290(3) 0.0598(10) Uani d . 1 . C C6 -0.0236(3) -0.0186(3) -0.0147(2) 0.0390(7) Uani d . 1 . C C7 0.0481(3) 0.0110(3) 0.0905(2) 0.0446(8) Uani d . 1 . C C8 0.1922(3) 0.0537(3) 0.0566(2) 0.0449(8) Uani d . 1 . C C9 0.2890(3) -0.0637(4) 0.0318(3) 0.0526(9) Uani d . 1 . C C10 0.2338(4) -0.1533(3) -0.0541(3) 0.0547(9) Uani d . 1 . C C11 0.1640(3) -0.0781(4) -0.1413(3) 0.0497(8) Uani d . 1 . C C12 0.1641(4) 0.1329(3) -0.0415(3) 0.0452(8) Uani d . 1 . C C13 0.4296(4) -0.0111(6) 0.0071(5) 0.0752(13) Uani d . 1 . C C14 -0.0143(5) 0.1283(4) 0.1492(3) 0.0671(11) Uani d . 1 . C C15 0.0432(4) -0.1097(4) 0.1624(3) 0.0590(10) Uani d . 1 . C H31 -0.167(4) 0.099(4) -0.260(3) 0.073(11) Uiso d . 1 . H H32 -0.109(7) -0.025(7) -0.274(5) 0.15(2) Uiso d . 1 . H H41 -0.314(5) 0.025(4) -0.147(3) 0.090(13) Uiso d . 1 . H H42 -0.226(6) -0.109(5) -0.136(4) 0.124(19) Uiso d . 1 . H H51 -0.168(5) 0.145(4) -0.025(4) 0.091(13) Uiso d . 1 . H H52 -0.220(4) -0.011(4) 0.027(3) 0.081(12) Uiso d . 1 . H H6 -0.032(3) -0.113(3) -0.023(2) 0.037(7) Uiso d . 1 . H H8 0.233(3) 0.112(3) 0.112(2) 0.047(8) Uiso d . 1 . H H9 0.301(4) -0.120(4) 0.088(3) 0.065(10) Uiso d . 1 . H H101 0.168(3) -0.212(3) -0.026(2) 0.055(9) Uiso d . 1 . H H102 0.305(4) -0.209(4) -0.087(3) 0.079(12) Uiso d . 1 . H H111 0.227(4) -0.039(4) -0.189(3) 0.065(10) Uiso d . 1 . H H112 0.112(4) -0.146(4) -0.182(3) 0.067(10) Uiso d . 1 . H H121 0.245(3) 0.156(3) -0.081(2) 0.036(7) Uiso d . 1 . H H122 0.123(3) 0.222(4) -0.026(3) 0.062(10) Uiso d . 1 . H H131 0.461(5) 0.050(5) 0.060(3) 0.096(14) Uiso d . 1 . H H132 0.489(4) -0.077(4) 0.005(3) 0.092(14) Uiso d . 1 . H H133 0.436(4) 0.047(4) -0.065(3) 0.082(12) Uiso d . 1 . H H141 -0.110(4) 0.112(3) 0.168(3) 0.058(9) Uiso d . 1 . H H142 -0.011(4) 0.218(4) 0.109(3) 0.077(11) Uiso d . 1 . H H143 0.031(5) 0.124(4) 0.215(3) 0.088(13) Uiso d . 1 . H H151 0.077(3) -0.190(3) 0.128(3) 0.053(9) Uiso d . 1 . H H152 0.093(4) -0.095(4) 0.225(3) 0.062(10) Uiso d . 1 . H H153 -0.048(4) -0.120(4) 0.186(3) 0.066(10) Uiso d . 1 . H 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 0.074(2) 0.079(2) 0.074(2) -0.0115(15) -0.0073(15) 0.036(2) C1 0.037(2) 0.040(2) 0.0402(14) 0.0007(13) 0.0006(12) 0.0006(13) C2 0.052(2) 0.051(2) 0.044(2) 0.002(2) 0.004(2) 0.0060(15) C3 0.065(3) 0.105(3) 0.057(2) -0.014(3) -0.023(2) 0.024(3) C4 0.038(2) 0.107(4) 0.066(2) -0.008(2) -0.010(2) 0.007(3) C5 0.039(2) 0.084(3) 0.057(2) 0.003(2) 0.003(2) 0.005(2) C6 0.0364(15) 0.039(2) 0.0419(15) 0.0000(13) 0.0009(12) -0.0004(13) C7 0.044(2) 0.049(2) 0.0406(15) -0.0056(15) 0.0000(13) -0.0025(14) C8 0.048(2) 0.040(2) 0.0465(15) -0.0100(14) -0.0099(14) -0.0001(14) C9 0.041(2) 0.053(2) 0.064(2) 0.001(2) -0.007(2) 0.013(2) C10 0.046(2) 0.044(2) 0.073(2) 0.009(2) 0.004(2) -0.001(2) C11 0.042(2) 0.056(2) 0.051(2) -0.001(2) 0.006(2) -0.011(2) C12 0.047(2) 0.039(2) 0.050(2) -0.0063(15) 0.001(2) 0.0024(14) C13 0.038(2) 0.087(3) 0.101(3) 0.002(2) -0.005(2) 0.013(3) C14 0.075(3) 0.072(2) 0.054(2) 0.001(2) 0.006(2) -0.015(2) C15 0.065(2) 0.067(2) 0.045(2) -0.014(2) -0.004(2) 0.011(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . 1.210(5) yes C1 C2 . 1.509(5) yes C1 C12 . 1.526(6) yes C1 C6 . 1.557(6) yes C1 C11 . 1.552(6) yes C2 C3 . 1.508(7) yes C3 C4 . 1.511(8) yes C4 C5 . 1.522(8) yes C5 C6 . 1.520(6) yes C6 C7 . 1.569(5) yes C7 C15 . 1.522(6) yes C7 C14 . 1.528(7) yes C7 C8 . 1.560(6) yes C8 C12 . 1.524(6) yes C8 C9 . 1.549(6) yes C9 C13 . 1.529(7) yes C9 C10 . 1.530(7) yes C10 C11 . 1.525(6) yes C3 H31 . 0.84(7) no C3 H32 . 0.99(7) no C4 H41 . 1.00(7) no C4 H42 . 1.03(9) no C5 H51 . 1.08(6) no C5 H52 . 1.03(5) no C6 H6 . 0.94(4) no C8 H8 . 1.01(5) no C9 H9 . 0.93(6) no C10 H101 . 0.95(4) no C10 H102 . 0.99(6) no C11 H111 . 0.97(6) no C11 H112 . 1.00(6) no C12 H121 . 0.98(5) no C12 H122 . 1.00(6) no C13 H131 . 0.97(6) no C13 H132 . 0.88(8) no C13 H133 . 1.11(6) no C14 H141 . 0.99(6) no C14 H142 . 1.03(6) no C14 H143 . 0.97(7) no C15 H151 . 0.98(5) no C15 H152 . 0.96(6) no C15 H153 . 0.97(6) no _cod_database_code 2010478