#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/06/2200682.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_2200682 loop_ _publ_author_name 'Ibrahim, Hasim' 'Bach, Thorsten' 'Harms, Klaus' _publ_section_title ; (+-)-(1RS,2SR)-1,2-Di(2'-methyl-3'-oxo-cyclohex-1'-enyl)-1,2-diphenylethan ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o1145 _journal_page_last o1146 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C28 H30 O2' _chemical_formula_sum 'C28 H30 O2' _chemical_formula_weight 398.52 _chemical_melting_point 230 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 112.740(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 10.8658(7) _cell_length_b 9.4435(5) _cell_length_c 11.7323(8) _cell_measurement_temperature 213(2) _cell_volume 1110.29(12) _diffrn_ambient_temperature 213(2) _exptl_crystal_density_diffrn 1.192 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200682 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 -.01485(18) .41991(19) .98823(17) .0542(5) Uani d . 1 . . C H1 .0295(19) .370(2) 1.0693(19) .056(5) Uiso d . 1 . . H C1' .04892(18) .35902(19) .90364(16) .0535(5) Uani d . 1 . . C C2' .12380(17) .24016(19) .93175(16) .0548(5) Uani d . 1 . . C C3' .1894(2) .1909(2) .84903(18) .0634(5) Uani d . 1 . . C C4' .1689(3) .2736(3) .7343(2) .0748(6) Uani d . 1 . . C H4'A .241(3) .348(3) .761(3) .100(9) Uiso d . 1 . . H H4'B .183(3) .206(3) .675(3) .101(9) Uiso d . 1 . . H C5' .0344(2) .3460(3) .68447(19) .0666(6) Uani d . 1 . . C H5'A -.039(2) .272(3) .656(2) .071(6) Uiso d . 1 . . H H5'B .027(3) .405(3) .612(3) .085(7) Uiso d . 1 . . H C6' .0206(2) .4386(2) .78447(17) .0588(5) Uani d . 1 . . C H6'A -.072(2) .477(2) .7529(19) .059(5) Uiso d . 1 . . H H6'B .082(2) .522(3) .802(2) .075(6) Uiso d . 1 . . H C7' .1524(2) .1514(2) 1.04554(19) .0647(5) Uani d . 1 . . C H7'1 .2021 .0678 1.0410 .071(6) Uiso calc PR .50 . . H H7'2 .0690 .1231 1.0509 .071(6) Uiso calc PR .50 . . H H7'3 .2045 .2061 1.1182 .071(6) Uiso calc PR .50 . . H H7'4 .1150 .1969 1.0990 .071(6) Uiso calc PR .50 . . H H7'5 .2481 .1416 1.0892 .071(6) Uiso calc PR .50 . . H H7'6 .1126 .0585 1.0218 .071(6) Uiso calc PR .50 . . H C1" -.16390(18) .3858(2) .93855(16) .0558(5) Uani d . 1 . . C C2" -.2035(2) .2575(2) .97249(19) .0632(5) Uani d . 1 . . C H2" -.133(2) .197(3) 1.032(2) .077(7) Uiso d . 1 . . H C3" -.3358(2) .2183(3) .9293(2) .0718(6) Uani d . 1 . . C H3" -.359(3) .122(3) .954(2) .092(8) Uiso d . 1 . . H C4" -.4328(2) .3059(3) .8511(2) .0746(6) Uani d . 1 . . C H4" -.526(3) .276(3) .820(2) .082(7) Uiso d . 1 . . H C5" -.3961(2) .4339(3) .8167(2) .0760(6) Uani d . 1 . . C H5" -.460(3) .496(3) .759(2) .086(7) Uiso d . 1 . . H C6" -.2626(2) .4735(2) .85927(19) .0649(5) Uani d . 1 . . C H6" -.237(2) .564(3) .833(2) .082(7) Uiso d . 1 . . H O3' .26178(18) .08671(19) .87563(16) .0877(6) Uani d . 1 . . O 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 C1 .0585(10) .0504(10) .0457(9) .0044(7) .0115(7) .0014(7) C1' .0557(10) .0500(9) .0468(9) -.0006(7) .0111(7) -.0009(7) C2' .0547(9) .0509(10) .0491(9) .0010(7) .0094(7) -.0013(7) C3' .0610(10) .0621(11) .0580(11) .0065(9) .0130(8) -.0025(9) C4' .0815(15) .0804(16) .0663(13) .0173(12) .0328(11) .0059(11) C5' .0766(13) .0692(13) .0504(10) .0081(10) .0205(9) .0012(9) C6' .0658(12) .0557(11) .0488(10) .0057(9) .0154(8) .0030(8) C7' .0704(12) .0545(11) .0604(11) .0088(9) .0156(9) .0075(9) C1" .0601(10) .0558(10) .0458(9) -.0015(8) .0142(8) -.0061(8) C2" .0684(12) .0602(11) .0557(10) -.0027(9) .0181(9) -.0034(9) C3" .0752(13) .0727(14) .0666(12) -.0147(11) .0263(10) -.0140(11) C4" .0603(12) .0816(15) .0762(14) -.0142(11) .0199(10) -.0247(12) C5" .0642(12) .0752(15) .0714(13) .0079(11) .0074(10) -.0123(11) C6" .0644(11) .0578(11) .0608(11) -.0003(9) .0112(9) -.0066(9) O3' .0996(12) .0833(11) .0787(10) .0378(9) .0329(9) .0092(8) 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 C1 C1' . 1.525(3) y C1 C1" . 1.529(3) ? C1 C1 3_567 1.549(4) y C1 H1 . 1.00(2) ? C1' C2' . 1.350(3) y C1' C6' . 1.511(3) y C2' C3' . 1.484(3) y C2' C7' . 1.503(3) ? C3' O3' . 1.222(2) ? C3' C4' . 1.496(3) y C4' C5' . 1.511(3) y C4' H4'A . 1.01(3) ? C4' H4'B . .99(3) ? C5' C6' . 1.516(3) y C5' H5'A . 1.01(2) ? C5' H5'B . 1.00(3) ? C6' H6'A . 1.00(2) ? C6' H6'B . 1.00(3) ? C7' H7'1 . .9700 ? C7' H7'2 . .9700 ? C7' H7'3 . .9700 ? C7' H7'4 . .9700 ? C7' H7'5 . .9700 ? C7' H7'6 . .9700 ? C1" C6" . 1.389(3) ? C1" C2" . 1.394(3) ? C2" C3" . 1.378(3) ? C2" H2" . .99(2) ? C3" C4" . 1.374(4) ? C3" H3" . 1.02(3) ? C4" C5" . 1.381(4) ? C4" H4" . .97(3) ? C5" C6" . 1.391(3) ? C5" H5" . .96(3) ? C6" H6" . .99(3) ?