#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200254.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_2200254 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o375 _journal_page_last o376 _publ_section_title ; (+-)-(3aR,4R,4aS)-4-Phenyl-3,3a,4,4a-tetrahydro-1H-cyclopropa[c]furan-1-one ; loop_ _publ_author_name 'Avery, Thomas D.' 'Taylor, Dennis K.' 'Tiekink, Edward R. T.' _chemical_formula_moiety 'C11 H10 O2' _chemical_formula_sum 'C11 H10 O2' _chemical_formula_iupac 'C11 H10 O2' _chemical_formula_weight 174.20 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 8.9270(10) _cell_length_b 10.2311(9) _cell_length_c 9.776(2) _cell_angle_alpha 90 _cell_angle_beta 106.04(2) _cell_angle_gamma 90 _cell_volume 858.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.348 _diffrn_ambient_temperature 173 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 .81985(16) .47550(14) -.22703(15) .0411(4) Uani d . 1 . . O O2 .89696(15) .28110(13) -.28633(12) .0327(3) Uani d . 1 . . O C1 .8786(2) .37053(17) -.18989(19) .0283(4) Uani d . 1 . . C C3a 1.0161(2) .18976(17) -.05885(17) .0260(4) Uani d . 1 . . C H3C 1.1146 .1635 .0133 .0393(18) Uiso calc R 1 . . H C3 1.0011(2) .17653(18) -.21628(18) .0314(4) Uani d . 1 . . C H3A 1.1043 .1857 -.2346 .0393(18) Uiso calc R 1 . . H H3B .9571 .0902 -.2517 .0393(18) Uiso calc R 1 . . H C4a .93855(19) .31802(16) -.04488(18) .0261(4) Uani d . 1 . . C H4B .9838 .3776 .0373 .0393(18) Uiso calc R 1 . . H C4 .86443(19) .18767(16) -.02229(17) .0250(4) Uani d . 1 . . C H4A .7727 .1610 -.1021 .0393(18) Uiso calc R 1 . . H C41 .85289(19) .15267(16) .12207(18) .0253(4) Uani d . 1 . . C C42 .7339(2) .06979(18) .1345(2) .0299(4) Uani d . 1 . . C H42 .6623 .0365 .0510 .0393(18) Uiso calc R 1 . . H C43 .7181(2) .03500(19) .2671(2) .0357(4) Uani d . 1 . . C H43 .6372 -.0229 .2736 .0393(18) Uiso calc R 1 . . H C44 .8196(3) .0842(2) .3895(2) .0394(5) Uani d . 1 . . C H44 .8074 .0617 .4801 .0393(18) Uiso calc R 1 . . H C45 .9393(2) .1668(2) .3793(2) .0390(5) Uani d . 1 . . C H45 1.0097 .2005 .4633 .0393(18) Uiso calc R 1 . . H C46 .9566(2) .20019(18) .24701(19) .0317(4) Uani d . 1 . . C H46 1.0397 .2559 .2411 .0393(18) 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 .0450(8) .0320(7) .0474(8) .0114(6) .0146(6) .0153(6) O2 .0397(7) .0331(7) .0240(6) .0031(6) .0065(5) .0021(5) C1 .0275(8) .0262(9) .0317(9) -.0006(7) .0092(7) .0031(7) C3a .0272(8) .0248(8) .0250(8) .0041(7) .0056(6) -.0005(6) C3 .0403(10) .0263(9) .0287(9) .0052(8) .0113(8) -.0011(7) C4a .0298(8) .0213(8) .0265(8) -.0001(7) .0065(7) -.0009(7) C4 .0256(8) .0226(8) .0242(8) -.0003(7) .0027(6) -.0001(7) C41 .0271(8) .0210(8) .0274(8) .0042(6) .0072(7) .0011(6) C42 .0292(9) .0268(9) .0343(10) .0035(7) .0094(7) .0008(7) C43 .0353(10) .0304(10) .0478(11) .0052(8) .0222(8) .0086(8) C44 .0524(12) .0399(11) .0325(10) .0113(10) .0226(9) .0085(8) C45 .0475(12) .0400(11) .0268(9) .0062(9) .0056(8) .0001(8) C46 .0325(9) .0322(9) .0285(9) -.0006(8) .0052(7) .0008(7) 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 . 1.206(2) ? O2 C1 . 1.356(2) ? O2 C3 . 1.458(2) ? C1 C4a . 1.471(2) ? C3a C3 . 1.514(2) ? C3a C4 . 1.493(2) ? C3a C4a . 1.507(2) ? C4a C4 . 1.532(2) ? C4 C41 . 1.487(2) ? C41 C42 . 1.391(2) ? C41 C46 . 1.400(2) ? C42 C43 . 1.388(3) ? C43 C44 . 1.381(3) ? C44 C45 . 1.387(3) ? C45 C46 . 1.387(3) ?