#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200916.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_2200916 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o8 _journal_page_last o9 _publ_section_title ; Diethyl 2-oxo-4,5-diphenylcyclopentane-1,3-dicarboxylate ; loop_ _publ_author_name 'Grossie, David A.' 'Feld, William A.' 'Reinhardt, Bruce A.' 'Bernal, David' 'Dyar, Heather' 'Khan, Ilyas' 'Koussa, Jack' 'Krall, Holly' 'Kuhr, Ida' 'Sawyer, Jim' _chemical_formula_moiety 'C23 H20 O5' _chemical_formula_sum 'C23 H20 O5' _chemical_formula_iupac 'C23 H20 O5' _chemical_formula_weight 376.39 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 10.697(3) _cell_length_b 18.228(4) _cell_length_c 11.202(2) _cell_angle_alpha 90.00 _cell_angle_beta 115.02(2) _cell_angle_gamma 90.00 _cell_volume 1979.2(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.263 _diffrn_ambient_temperature 293(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 O1 .75673(18) .89668(8) .53580(15) .0702(5) Uani d . 1 . . O O21 .9292(2) .83882(11) .82297(17) .0969(7) Uani d . 1 . . O O51 .5134(2) .81968(12) .18481(16) .0958(7) Uani d . 1 . . O O21A 1.05064(18) .75724(12) .77260(19) .0955(7) Uani d . 1 . . O O51A .44631(19) .86856(10) .32745(15) .0814(5) Uani d . 1 . . O C1 .7381(2) .83118(11) .52632(18) .0520(5) Uani d . 1 . . C C2 .8206(2) .77374(10) .62324(17) .0503(5) Uani d . 1 . . C C3 .77219(19) .70738(10) .57229(17) .0450(4) Uani d . 1 . . C C4 .65171(18) .71815(10) .43731(16) .0451(4) Uani d . 1 . . C C5 .6335(2) .79020(10) .41181(18) .0507(4) Uani d . 1 . . C C21 .9370(2) .79372(12) .7496(2) .0596(5) Uani d . 1 . . C C22 1.1716(4) .7711(3) .8975(4) .1250(14) Uani d . 1 . . C H22A 1.2551 .7611 .8864 .162 Uiso calc R 1 . . H H22B 1.1730 .8224 .9212 .162 Uiso calc R 1 . . H C23 1.1692(6) .7274(3) .9988(6) .217(4) Uani d . 1 . . C H23A 1.2487 .7378 1.0791 .325 Uiso calc R 1 . . H H23B 1.1701 .6766 .9765 .325 Uiso calc R 1 . . H H23C 1.0870 .7376 1.0105 .325 Uiso calc R 1 . . H C31 .82355(18) .63537(10) .63091(17) .0457(4) Uani d . 1 . . C C32 .8567(2) .62374(12) .76381(19) .0566(5) Uani d . 1 . . C H32 .8428 .6610 .8137 .074 Uiso calc R 1 . . H C33 .9104(2) .55692(14) .8220(2) .0698(6) Uani d . 1 . . C H33 .9319 .5493 .9106 .091 Uiso calc R 1 . . H C34 .9316(3) .50236(13) .7494(3) .0719(7) Uani d . 1 . . C H34 .9685 .4578 .7893 .093 Uiso calc R 1 . . H C35 .8990(2) .51246(11) .6179(2) .0637(6) Uani d . 1 . . C H35 .9134 .4749 .5690 .083 Uiso calc R 1 . . H C36 .8444(2) .57904(10) .5584(2) .0539(5) Uani d . 1 . . C H36 .8217 .5858 .4693 .070 Uiso calc R 1 . . H C41 .56613(19) .65799(10) .35568(16) .0471(4) Uani d . 1 . . C C42 .5056(2) .60732(12) .40744(19) .0574(5) Uani d . 1 . . C H42 .5224 .6099 .4959 .075 Uiso calc R 1 . . H C43 .4208(2) .55328(13) .3285(2) .0703(6) Uani d . 1 . . C H43 .3793 .5201 .3636 .091 Uiso calc R 1 . . H C44 .3971(3) .54810(15) .1986(2) .0772(7) Uani d . 1 . . C H44 .3387 .5119 .1456 .100 Uiso calc R 1 . . H C45 .4595(3) .59618(15) .1467(2) .0773(7) Uani d . 1 . . C H45 .4458 .5916 .0594 .101 Uiso calc R 1 . . H C46 .5428(2) .65138(12) .22429(18) .0618(6) Uani d . 1 . . C H46 .5836 .6844 .1883 .080 Uiso calc R 1 . . H C51 .5264(2) .82703(11) .29502(19) .0566(5) Uani d . 1 . . C C52 .3375(3) .90908(18) .2210(3) .0922(9) Uani d . 1 . . C H52A .3774 .9392 .1747 .120 Uiso calc R 1 . . H H52B .2731 .8751 .1585 .120 Uiso calc R 1 . . H C53 .2662(4) .9550(2) .2784(3) .1231(13) Uani d . 1 . . C H53A .1944 .9820 .2099 .185 Uiso calc R 1 . . H H53B .3305 .9887 .3396 .185 Uiso calc R 1 . . H H53C .2265 .9248 .3236 .185 Uiso calc R 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 .0928(12) .0439(8) .0624(9) -.0065(7) .0217(8) .0000(6) O21 .1056(15) .0908(13) .0645(10) .0102(11) .0072(10) -.0316(10) O51 .1232(17) .1125(15) .0516(9) .0380(13) .0370(10) .0252(9) O21A .0559(9) .1252(17) .0797(12) -.0046(10) .0038(8) -.0377(11) O51A .0874(12) .0984(13) .0474(8) .0409(10) .0179(8) .0163(8) C1 .0614(12) .0478(11) .0443(9) -.0018(9) .0199(9) -.0003(8) C2 .0548(11) .0485(10) .0416(9) -.0037(8) .0145(8) -.0024(8) C3 .0474(9) .0477(10) .0368(8) .0000(8) .0146(7) -.0006(7) C4 .0471(10) .0468(10) .0370(8) -.0029(8) .0133(7) .0009(7) C5 .0567(11) .0488(10) .0406(9) .0006(9) .0149(8) .0031(7) C21 .0638(13) .0534(12) .0492(10) -.0075(10) .0118(9) -.0082(9) C22 .0789(19) .164(4) .085(2) -.007(2) -.0116(17) -.039(2) C23 .182(5) .157(4) .152(4) .011(4) -.083(4) -.014(4) C31 .0416(9) .0455(10) .0425(9) -.0022(7) .0106(7) .0020(7) C32 .0560(12) .0613(12) .0446(10) .0051(9) .0135(8) .0049(8) C33 .0707(14) .0759(15) .0533(12) .0115(12) .0171(11) .0195(11) C34 .0639(14) .0606(14) .0787(15) .0135(11) .0179(12) .0218(11) C35 .0621(13) .0515(12) .0729(14) .0074(10) .0241(11) -.0002(10) C36 .0548(11) .0521(11) .0501(10) .0009(9) .0175(9) -.0018(8) C41 .0452(9) .0506(10) .0376(8) -.0007(8) .0099(7) -.0017(7) C42 .0618(12) .0622(12) .0457(10) -.0088(10) .0202(9) -.0018(9) C43 .0679(14) .0638(14) .0723(14) -.0179(11) .0228(12) -.0032(11) C44 .0749(16) .0743(16) .0626(14) -.0215(13) .0098(12) -.0169(12) C45 .0868(17) .0838(17) .0431(10) -.0100(14) .0097(11) -.0118(11) C46 .0704(14) .0690(13) .0410(9) -.0108(11) .0186(9) -.0038(9) C51 .0659(13) .0523(11) .0426(9) .0015(10) .0141(9) .0067(8) C52 .0868(18) .102(2) .0631(14) .0373(16) .0077(13) .0232(14) C53 .103(3) .154(3) .110(2) .067(2) .042(2) .056(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 C1 . 1.208(2) yes O21 C21 . 1.191(3) yes O51 C51 . 1.190(2) yes O21A C21 . 1.312(3) yes O21A C22 . 1.472(3) yes O51A C51 . 1.305(3) yes O51A C52 . 1.466(3) yes C1 C5 . 1.497(3) yes C1 C2 . 1.498(3) yes C2 C3 . 1.344(3) yes C2 C21 . 1.482(3) yes C3 C31 . 1.466(3) yes C3 C4 . 1.529(2) yes C4 C5 . 1.341(3) yes C4 C41 . 1.473(2) yes C5 C51 . 1.486(3) yes C22 C23 . 1.396(8) yes C22 H22A . .9700 no C22 H22B . .9700 no C23 H23A . .9600 no C23 H23B . .9600 no C23 H23C . .9600 no C31 C36 . 1.385(3) no C31 C32 . 1.393(3) no C32 C33 . 1.386(3) no C32 H32 . .9300 no C33 C34 . 1.363(4) no C33 H33 . .9300 no C34 C35 . 1.376(4) no C34 H34 . .9300 no C35 C36 . 1.389(3) no C35 H35 . .9300 no C36 H36 . .9300 no C41 C42 . 1.388(3) no C41 C46 . 1.390(2) no C42 C43 . 1.377(3) no C42 H42 . .9300 no C43 C44 . 1.371(3) no C43 H43 . .9300 no C44 C45 . 1.371(4) no C44 H44 . .9300 no C45 C46 . 1.381(3) no C45 H45 . .9300 no C46 H46 . .9300 no C52 C53 . 1.453(4) yes C52 H52A . .9700 no C52 H52B . .9700 no C53 H53A . .9600 no C53 H53B . .9600 no C53 H53C . .9600 no