#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011101.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_2011101 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 827 _journal_page_last 829 _publ_section_title ; 2,3,3a,4,9,9a-Hexahydro-9-phenylbenzo[f]indene derivatives ; loop_ _publ_author_name 'Hashizume, Daisuke' 'Takashima, Naoki' 'Oikawa, Takashi' 'Ishii, Hideki' 'Niwa, Haruki' 'Iwasaki, Fujiko' _chemical_formula_sum 'C21 H24' _chemical_formula_weight 276.40 _chemical_melting_point '373-374' _symmetry_cell_setting 'triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.483(2) _cell_length_b 11.042(2) _cell_length_c 9.394(2) _cell_angle_alpha 104.14(2) _cell_angle_beta 101.45(2) _cell_angle_gamma 114.03(2) _cell_volume 820.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.119 _diffrn_ambient_temperature 298 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 .1897(2) .3213(2) .75371(19) .0679 Uani d . 1 . . C H11 .2695 .4207 .8109 .102 Uiso calc R 1 . . H H12 .2037 .2662 .8161 .102 Uiso calc R 1 . . H C2 .0155(3) .3011(3) .7131(3) .0944 Uani d . 1 . . C H21 .0134 .3818 .7808 .142 Uiso calc R 1 . . H H22 -.0574 .2156 .7260 .142 Uiso calc R 1 . . H C3 -.0388(2) .2886(2) .5434(2) .0723 Uani d . 1 . . C H31 -.0719 .3596 .5349 .108 Uiso calc R 1 . . H H32 -.1301 .1949 .4794 .108 Uiso calc R 1 . . H C3a .11184(17) .31334(15) .49179(17) .0478 Uani d . 1 . . C H3a1 .1779 .4165 .5223 .072 Uiso calc R 1 . . H C4 .08534(17) .24763(16) .31854(17) .0507 Uani d . 1 . . C C4a .24778(16) .26046(14) .30064(15) .0436 Uani d . 1 . . C C5 .2610(2) .23392(18) .15135(17) .0578 Uani d . 1 . . C H51 .1718 .2110 .0674 .087 Uiso calc R 1 . . H C6 .4004(2) .24043(19) .12413(19) .0624 Uani d . 1 . . C H61 .4049 .2218 .0235 .094 Uiso calc R 1 . . H C7 .5331(2) .27476(17) .24710(19) .0571 Uani d . 1 . . C H71 .6288 .2807 .2304 .086 Uiso calc R 1 . . H C8 .52460(17) .30048(15) .39561(17) .0469 Uani d . 1 . . C H81 .6154 .3237 .4780 .070 Uiso calc R 1 . . H C8a .38271(16) .29244(13) .42545(15) .0389 Uani d . 1 . . C C9 .38332(16) .32361(13) .59363(14) .0397 Uani d . 1 . . C H91 .4392 .4273 .6457 .060 Uiso calc R 1 . . H C9a .20861(17) .26797(15) .59627(16) .0453 Uani d . 1 . . C H9a1 .1548 .1638 .5578 .068 Uiso calc R 1 . . H C10 .47708(16) .26796(14) .68466(15) .0423 Uani d . 1 . . C C11 .4323(2) .12430(16) .63416(19) .0581 Uani d . 1 . . C H111 .3460 .0619 .5417 .087 Uiso calc R 1 . . H C12 .5145(2) .0727(2) .7199(2) .0704 Uani d . 1 . . C H121 .4820 -.0240 .6852 .106 Uiso calc R 1 . . H C13 .6437(2) .1636(2) .8558(2) .0705 Uani d . 1 . . C H131 .6990 .1286 .9129 .106 Uiso calc R 1 . . H C14 .6903(2) .3056(2) .90650(19) .0664 Uani d . 1 . . C H141 .7781 .3676 .9980 .100 Uiso calc R 1 . . H C15 .60727(18) .35786(17) .82202(16) .0532 Uani d . 1 . . C H151 .6395 .4546 .8582 .080 Uiso calc R 1 . . H C16 .0280(2) .3308(3) .2322(2) .0797 Uani d . 1 . . C H161 -.0712 .3253 .2477 .120 Uiso calc R 1 . . H H162 .0081 .2902 .1229 .120 Uiso calc R 1 . . H H163 .1115 .4286 .2726 .120 Uiso calc R 1 . . H C17 -.0438(2) .0890(2) .2465(2) .0845 Uani d . 1 . . C H171 -.1486 .0793 .2488 .127 Uiso calc R 1 . . H H172 -.0129 .0385 .3053 .127 Uiso calc R 1 . . H H173 -.0505 .0505 .1406 .127 Uiso calc R 1 . . H CgA .3916 .2671 .2740 0 Uiso calc . . . . dummy CgD .5609 .2153 .7705 0 Uiso calc . . . . dummy 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 .0785(12) .0933(13) .0546(9) .0508(10) .0387(9) .0325(9) C2 .0893(15) .145(2) .0900(15) .0742(15) .0592(12) .0518(14) C3 .0558(10) .0928(14) .0799(12) .0422(10) .0337(9) .0295(10) C3a .0421(7) .0508(8) .0534(8) .0246(6) .0172(6) .0185(6) C4 .0390(7) .0601(9) .0469(8) .0212(6) .0098(6) .0179(7) C4a .0449(7) .0452(7) .0415(7) .0217(6) .0147(6) .0165(6) C5 .0628(9) .0685(10) .0408(7) .0313(8) .0153(7) .0197(7) C6 .0778(11) .0756(11) .0495(8) .0426(9) .0338(8) .0272(8) C7 .0635(9) .0656(9) .0664(10) .0393(8) .0393(8) .0339(8) C8 .0455(7) .0522(8) .0535(8) .0267(6) .0217(6) .0263(6) C8a .0421(7) .0361(6) .0413(7) .0189(5) .0154(5) .0172(5) C9 .0428(7) .0390(6) .0393(6) .0209(5) .0136(5) .0152(5) C9a .0480(7) .0495(7) .0456(7) .0255(6) .0215(6) .0203(6) C10 .0449(7) .0485(7) .0410(7) .0249(6) .0180(6) .0207(6) C11 .0643(9) .0511(8) .0608(9) .0304(7) .0144(7) .0240(7) C12 .0854(12) .0691(11) .0849(13) .0507(10) .0347(10) .0437(10) C13 .0754(11) .1065(15) .0707(11) .0641(11) .0327(9) .0551(11) C14 .0609(10) .0938(13) .0505(9) .0428(10) .0131(8) .0301(9) C15 .0525(8) .0628(9) .0444(8) .0289(7) .0148(6) .0187(7) C16 .0668(11) .1282(18) .0726(12) .0643(12) .0233(9) .0511(12) C17 .0547(10) .0749(12) .0732(12) .0029(9) .0169(9) -.0003(9) 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 C9a . 1.527(2) no C1 C2 . 1.528(3) no C1 H11 . .9700 no C1 H12 . .9700 no C2 C3 . 1.528(3) no C2 H21 . .9700 no C2 H22 . .9700 no C3 C3a . 1.540(2) no C3 H31 . .9700 no C3 H32 . .9700 no C3a C4 . 1.533(2) no C3a C9a . 1.5209(19) no C3a H3a1 . .9800 no C4 C4a . 1.5355(19) no C4 C17 . 1.539(2) no C4 C16 . 1.547(2) no C4a C5 . 1.4027(19) no C4a C8a . 1.4038(19) no C5 C6 . 1.373(2) no C5 H51 . .9300 no C6 C7 . 1.372(2) no C6 H61 . .9300 no C7 C8 . 1.380(2) no C7 H71 . .9300 no C8 C8a . 1.4005(19) no C8 H81 . .9300 no C8a C9 . 1.5308(18) no C9 C10 . 1.5163(17) no C9 C9a . 1.5224(18) no C9 H91 . .9800 no C9a H9a1 . .9800 no C10 C15 . 1.385(2) no C10 C11 . 1.388(2) no C11 C12 . 1.384(2) no C11 H111 . .9300 no C12 C13 . 1.375(3) no C12 H121 . .9300 no C13 C14 . 1.367(3) no C13 H131 . .9300 no C14 C15 . 1.389(2) no C14 H141 . .9300 no C15 H151 . .9300 no C16 H161 . .9600 no C16 H162 . .9600 no C16 H163 . .9600 no C17 H171 . .9600 no C17 H172 . .9600 no C17 H173 . .9600 no _cod_database_code 2011101