#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011527.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_2011527 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1367 _journal_page_last 1368 _publ_section_title ; Benzo[i]naphtho[cd]bicyclo[5.4.1]dodecan-12-one ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Isobe, Shin-ichiro' 'Kubo, Kanji' 'Thiemann, Thies' 'Sawada, Tsuyoshi' 'Yonemitsu, Tadashi' ' Mataka, Shuntaro' _chemical_formula_moiety 'C23 H20 O' _chemical_formula_sum 'C23 H20 O' _chemical_formula_weight 312.39 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 12.455(5) _cell_length_b 12.401(5) _cell_length_c 11.140(5) _cell_angle_alpha 90.00 _cell_angle_beta 107.259(5) _cell_angle_gamma 90.00 _cell_volume 1643.1(12) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.263 _diffrn_ambient_temperature 296(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 .68162(17) -.00977(18) .53155(19) .0469(5) Uani d . 1 . . C H1A .6420 .0437 .4710 .056 Uiso calc R 1 . . H H1B .6774 -.0776 .4871 .056 Uiso calc R 1 . . H C2 .80685(17) .02413(15) .58152(18) .0431(5) Uani d . 1 . . C H2 .8382 .0164 .5110 .052 Uiso calc R 1 . . H C3 .87424(17) -.05191(16) .68510(19) .0445(5) Uani d . 1 . . C H3A .8366 -.0568 .7497 .053 Uiso calc R 1 . . H H3B .8739 -.1233 .6495 .053 Uiso calc R 1 . . H C4 .99465(17) -.01815(16) .74582(19) .0423(5) Uani d . 1 . . C C5 1.07399(19) -.06855(19) .7026(2) .0549(6) Uani d . 1 . . C H5 1.0501 -.1174 .6367 .066 Uiso calc R 1 . . H C6 1.1896(2) -.0494(2) .7536(2) .0658(7) Uani d . 1 . . C H6 1.2409 -.0848 .7215 .079 Uiso calc R 1 . . H C7 1.2258(2) .0211(2) .8501(2) .0644(7) Uani d . 1 . . C H7 1.3025 .0322 .8859 .077 Uiso calc R 1 . . H C8 1.14861(17) .07763(18) .8968(2) .0483(5) Uani d . 1 . . C C9 1.1908(2) .15121(19) .9968(2) .0571(6) Uani d . 1 . . C H9 1.2681 .1589 1.0317 .069 Uiso calc R 1 . . H C10 1.1208(2) .2102(2) 1.0422(2) .0605(6) Uani d . 1 . . C H10 1.1492 .2589 1.1074 .073 Uiso calc R 1 . . H C11 1.00491(19) .19724(18) .9900(2) .0528(6) Uani d . 1 . . C H11 .9573 .2389 1.0214 .063 Uiso calc R 1 . . H C12 .95776(17) .12609(16) .89467(18) .0406(5) Uani d . 1 . . C C13 1.02992(16) .06159(16) .84405(18) .0401(5) Uani d . 1 . . C C14 .83033(17) .12364(18) .85001(19) .0454(5) Uani d . 1 . . C H14A .8025 .1566 .9139 .054 Uiso calc R 1 . . H H14B .8059 .0490 .8417 .054 Uiso calc R 1 . . H C15 .77668(17) .18151(16) .7242(2) .0460(5) Uani d . 1 . . C H15 .7971 .2579 .7371 .055 Uiso calc R 1 . . H C16 .64628(17) .17526(17) .6860(2) .0530(6) Uani d . 1 . . C H16A .6194 .2254 .7374 .064 Uiso calc R 1 . . H H16B .6162 .1980 .5991 .064 Uiso calc R 1 . . H C17 .60193(16) .06486(17) .69989(19) .0444(5) Uani d . 1 . . C C18 .54502(17) .04710(19) .7884(2) .0527(6) Uani d . 1 . . C H18 .5317 .1048 .8353 .063 Uiso calc R 1 . . H C19 .50805(18) -.05433(19) .8080(2) .0540(6) Uani d . 1 . . C H19 .4701 -.0645 .8676 .065 Uiso calc R 1 . . H C20 .52732(18) -.14005(19) .7395(2) .0507(5) Uani d . 1 . . C H20 .5029 -.2087 .7527 .061 Uiso calc R 1 . . H C21 .58310(17) -.12401(17) .6510(2) .0465(5) Uani d . 1 . . C H21 .5955 -.1825 .6047 .056 Uiso calc R 1 . . H C22 .62126(16) -.02262(16) .62934(18) .0418(5) Uani d . 1 . . C C23 .81866(18) .14195(17) .6186(2) .0478(5) Uani d . 1 . . C O1 .85722(17) .20485(13) .55926(17) .0819(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 .0488(13) .0524(13) .0366(11) -.0013(10) .0081(10) -.0028(10) C2 .0483(12) .0464(12) .0347(10) .0010(10) .0127(9) .0020(9) C3 .0509(12) .0376(11) .0455(12) .0024(10) .0151(10) .0025(9) C4 .0457(12) .0422(11) .0390(11) .0051(9) .0129(10) .0098(9) C5 .0589(15) .0580(14) .0505(14) .0140(12) .0201(12) .0067(11) C6 .0532(15) .0855(18) .0627(16) .0270(14) .0234(13) .0121(15) C7 .0412(13) .0889(19) .0615(15) .0124(13) .0131(12) .0175(15) C8 .0431(13) .0543(13) .0451(12) .0026(10) .0096(10) .0141(10) C9 .0428(13) .0677(16) .0533(14) -.0074(12) .0028(11) .0133(12) C10 .0609(16) .0629(16) .0483(14) -.0118(13) .0015(12) -.0031(12) C11 .0550(14) .0540(13) .0460(12) -.0008(11) .0099(11) -.0030(11) C12 .0422(11) .0445(11) .0349(10) -.0013(9) .0111(9) .0033(9) C13 .0392(11) .0425(11) .0383(11) .0017(9) .0114(9) .0117(9) C14 .0444(12) .0489(12) .0440(12) -.0002(10) .0149(10) -.0051(10) C15 .0443(12) .0357(10) .0553(13) .0001(9) .0106(11) -.0007(10) C16 .0456(13) .0441(13) .0637(15) .0085(10) .0077(11) -.0034(11) C17 .0334(11) .0453(12) .0507(13) .0030(9) .0063(10) -.0072(10) C18 .0397(12) .0616(15) .0557(14) .0048(11) .0122(11) -.0182(12) C19 .0424(12) .0698(16) .0511(13) .0004(12) .0158(10) -.0013(12) C20 .0462(13) .0539(13) .0503(13) -.0020(10) .0117(11) .0007(11) C21 .0459(13) .0436(12) .0476(12) -.0006(10) .0099(10) -.0085(10) C22 .0350(11) .0486(12) .0379(10) -.0005(9) .0048(9) -.0052(9) C23 .0485(13) .0458(12) .0459(12) .0005(10) .0091(10) .0120(10) O1 .1213(17) .0562(10) .0811(13) -.0109(11) .0499(13) .0169(10) 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 C22 . 1.504(3) ? C1 C2 . 1.550(3) ? C1 H1A . .9700 ? C1 H1B . .9700 ? C2 C23 . 1.513(3) ? C2 C3 . 1.533(3) ? C2 H2 . .9800 ? C3 C4 . 1.510(3) ? C3 H3A . .9700 ? C3 H3B . .9700 ? C4 C5 . 1.372(3) ? C4 C13 . 1.443(3) ? C5 C6 . 1.402(3) ? C5 H5 . .9300 ? C6 C7 . 1.355(3) ? C6 H6 . .9300 ? C7 C8 . 1.408(3) ? C7 H7 . .9300 ? C8 C9 . 1.415(3) ? C8 C13 . 1.433(3) ? C9 C10 . 1.347(3) ? C9 H9 . .9300 ? C10 C11 . 1.396(3) ? C10 H10 . .9300 ? C11 C12 . 1.372(3) ? C11 H11 . .9300 ? C12 C13 . 1.438(3) ? C12 C14 . 1.516(3) ? C14 C15 . 1.539(3) ? C14 H14A . .9700 ? C14 H14B . .9700 ? C15 C23 . 1.505(3) ? C15 C16 . 1.554(3) ? C15 H15 . .9800 ? C16 C17 . 1.501(3) ? C16 H16A . .9700 ? C16 H16B . .9700 ? C17 C18 . 1.392(3) ? C17 C22 . 1.402(3) ? C18 C19 . 1.379(3) ? C18 H18 . .9300 ? C19 C20 . 1.371(3) ? C19 H19 . .9300 ? C20 C21 . 1.378(3) ? C20 H20 . .9300 ? C21 C22 . 1.390(3) ? C21 H21 . .9300 ? C23 O1 . 1.210(2) ? _cod_database_code 2011527