#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100235.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_1100235 _chemical_formula_sum 'C14 H22 O2' _chemical_formula_moiety ; C14 H22 O2 ; _journal_year 2001 _journal_page_first 960 _journal_name_full 'Synlett' loop_ _publ_author_name "R.W.Hoffmann" "T.Brandl" "P.Kirsch" "K.Harms" _chemical_name_systematic ; meso-2,2'-dimethylbicyclohexyl-4,4'-dione ; _chemical_melting_point 365.15 _cell_volume 1274.187 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.159 _exptl_crystal_description 'Nugget' _exptl_crystal_preparation 'petroleum ether/t-butyl methyl ether' _diffrn_ambient_temperature 213 _refine_ls_R_factor_gt 6.03 _refine_ls_wR_factor_gt 6.03 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,z 4 1/2-x,1/2+y,1/2+z _cell_length_a 10.6080(5) _cell_length_b 18.5975(8) _cell_length_c 6.4587(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.6560(3) 0.43826(16) 0.8564(5) O1 O 0.5800(2) 0.38928(12) 0.8377(5) C2 C 0.6435(3) 0.49508(17) 1.0187(5) H1 H 0.567(3) 0.493(2) 1.095(6) H2 H 0.723(3) 0.4860(19) 1.119(6) C3 C 0.6562(2) 0.57084(16) 0.9247(5) H3 H 0.582(2) 0.5828(14) 0.836(4) H4 H 0.652(3) 0.6071(18) 1.034(6) C4 C 0.7755(2) 0.57881(13) 0.7920(4) H5 H 0.849(2) 0.5699(13) 0.873(4) C5 C 0.7763(2) 0.52164(14) 0.6197(4) H6 H 0.701(2) 0.5287(15) 0.534(4) C6 C 0.7667(3) 0.44571(15) 0.7169(5) H7 H 0.842(3) 0.4343(18) 0.799(5) H8 H 0.763(3) 0.411(2) 0.625(7) C7 C 0.8924(3) 0.52472(16) 0.4832(5) H9 H 0.967(3) 0.5248(17) 0.569(5) H10 H 0.895(3) 0.4831(19) 0.404(6) H11 H 0.889(3) 0.567(2) 0.411(6) C8 C 0.7260(3) 0.80762(16) 0.6433(5) O2 O 0.6616(2) 0.86116(12) 0.6687(5) C9 C 0.7029(3) 0.75466(18) 0.4742(6) H12 H 0.624(3) 0.7684(19) 0.386(6) H13 H 0.784(3) 0.756(2) 0.385(6) C10 C 0.6878(3) 0.67858(16) 0.5626(5) H14 H 0.609(3) 0.6757(16) 0.656(5) H15 H 0.683(2) 0.6418(16) 0.461(5) C11 C 0.7932(2) 0.65620(14) 0.7096(4) H16 H 0.866(2) 0.6585(13) 0.631(4) C12 C 0.8114(2) 0.71236(14) 0.8819(4) H17 H 0.734(3) 0.7154(16) 0.973(5) C13 C 0.8307(3) 0.78763(16) 0.7865(6) H18 H 0.904(3) 0.7853(18) 0.709(5) H19 H 0.841(3) 0.824(2) 0.884(6) C14 C 0.9203(3) 0.69552(19) 1.0262(5) H20 H 1.003(3) 0.6855(18) 0.938(6) H21 H 0.932(3) 0.7384(17) 1.113(5) H22 H 0.907(3) 0.654(2) 1.103(6)