#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200476.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_2200476 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o802 _journal_page_last o803 _publ_section_title ; 2-Phenylcyclohexyl 3-furancarboxylate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Parvez, Masood' 'Hunt, Ian R.' 'Keay, Brian A.' _chemical_name_common 'cyclohexyl furan carboxylate derivative' _chemical_formula_moiety 'C17 H18 O3' _chemical_formula_sum 'C17 H18 O3' _chemical_formula_iupac 'C17 H18 O3' _chemical_formula_weight 270.31 _symmetry_cell_setting monoclinic 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' _cell_length_a 5.5332(11) _cell_length_b 12.841(2) _cell_length_c 20.088(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.52(2) _cell_angle_gamma 90.00 _cell_volume 1418.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.266 _diffrn_ambient_temperature 200(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 .0682(5) .06778(19) .83568(13) .0382(7) Uani d . 1 . . O O2 -.3129(5) .0041(3) .83018(16) .0593(9) Uani d . 1 . . O O3 .2568(6) -.1239(2) .99418(14) .0481(8) Uani d . 1 . . O C1 .0150(7) .1301(3) .77534(18) .0332(9) Uani d . 1 . . C H1 -.1455 .1658 .7755 .040 Uiso calc R 1 . . H C2 .2193(7) .2100(3) .77882(19) .0333(9) Uani d . 1 . . C H2 .3764 .1708 .7841 .040 Uiso calc R 1 . . H C3 .2088(9) .2716(3) .7130(2) .0442(11) Uani d . 1 . . C H3A .0614 .3159 .7082 .053 Uiso calc R 1 . . H H3B .3525 .3179 .7146 .053 Uiso calc R 1 . . H C4 .2040(9) .1998(3) .6523(2) .0494(12) Uani d . 1 . . C H4A .1882 .2420 .6108 .059 Uiso calc R 1 . . H H4B .3591 .1608 .6546 .059 Uiso calc R 1 . . H C5 -.0062(9) .1235(4) .6498(2) .0489(12) Uani d . 1 . . C H5A -.0023 .0762 .6111 .059 Uiso calc R 1 . . H H5B -.1622 .1620 .6441 .059 Uiso calc R 1 . . H C6 .0118(9) .0602(3) .7144(2) .0449(11) Uani d . 1 . . C H6A -.1286 .0121 .7129 .054 Uiso calc R 1 . . H H6B .1621 .0177 .7181 .054 Uiso calc R 1 . . H C7 -.1048(7) .0057(3) .8557(2) .0354(9) Uani d . 1 . . C C8 -.0029(7) -.0590(3) .91227(19) .0326(9) Uani d . 1 . . C C9 -.1248(8) -.1363(3) .9471(2) .0397(10) Uani d . 1 . . C H9 -.2898 -.1572 .9377 .048 Uiso calc R 1 . . H C10 .0374(9) -.1733(3) .9952(2) .0458(11) Uani d . 1 . . C H10 .0058 -.2265 1.0260 .055 Uiso calc R 1 . . H C11 .2246(8) -.0548(3) .9426(2) .0402(10) Uani d . 1 . . C H11 .3473 -.0097 .9299 .048 Uiso calc R 1 . . H C12 .2197(7) .2814(3) .83913(18) .0317(9) Uani d . 1 . . C C13 .0344(8) .3531(3) .8442(2) .0419(10) Uani d . 1 . . C H13 -.0974 .3569 .8096 .050 Uiso calc R 1 . . H C14 .0389(9) .4192(3) .8990(2) .0498(12) Uani d . 1 . . C H14 -.0884 .4683 .9011 .060 Uiso calc R 1 . . H C15 .2262(8) .4144(3) .9505(2) .0480(11) Uani d . 1 . . C H15 .2285 .4594 .9881 .058 Uiso calc R 1 . . H C16 .4103(9) .3429(3) .9462(2) .0491(12) Uani d . 1 . . C H16 .5412 .3390 .9810 .059 Uiso calc R 1 . . H C17 .4059(8) .2769(3) .8917(2) .0408(10) Uani d . 1 . . C H17 .5328 .2275 .8901 .049 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 .0383(16) .0351(15) .0405(17) -.0050(13) .0013(12) .0112(13) O2 .0345(17) .070(2) .071(2) -.0095(16) -.0020(15) .0271(19) O3 .0524(19) .0453(17) .0461(18) .0052(15) .0037(14) .0131(14) C1 .034(2) .033(2) .033(2) .0014(17) .0058(17) .0055(18) C2 .035(2) .031(2) .034(2) .0028(17) .0066(17) .0039(18) C3 .059(3) .037(2) .039(2) -.007(2) .011(2) .003(2) C4 .064(3) .047(3) .040(3) -.004(2) .014(2) .003(2) C5 .064(3) .051(3) .033(2) -.004(2) .010(2) -.004(2) C6 .060(3) .032(2) .043(3) -.006(2) .008(2) .0003(19) C7 .031(2) .033(2) .044(2) -.0026(18) .0084(18) .0005(19) C8 .037(2) .029(2) .033(2) .0020(18) .0085(17) -.0001(17) C9 .042(2) .033(2) .046(2) .002(2) .013(2) .0053(19) C10 .057(3) .039(2) .044(3) .003(2) .019(2) .009(2) C11 .047(3) .034(2) .040(2) .0020(19) .0061(19) .0080(19) C12 .038(2) .0247(19) .034(2) -.0023(17) .0092(18) .0052(17) C13 .045(2) .040(2) .039(2) .005(2) .0000(19) .001(2) C14 .058(3) .041(3) .053(3) .011(2) .015(2) .003(2) C15 .060(3) .044(2) .041(3) -.004(2) .011(2) -.004(2) C16 .052(3) .054(3) .039(3) -.005(2) -.003(2) -.005(2) C17 .037(2) .041(2) .044(2) .000(2) .0040(19) .005(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 C7 . 1.342(5) n O1 C1 . 1.454(4) n O2 C7 . 1.207(5) n O3 C11 . 1.360(5) n O3 C10 . 1.372(5) n C1 C6 . 1.517(6) n C1 C2 . 1.523(6) n C1 H1 . 1.0000 n C2 C12 . 1.519(5) n C2 C3 . 1.537(5) n C2 H2 . 1.0000 n C3 C4 . 1.527(6) n C3 H3A . .9900 n C3 H3B . .9900 n C4 C5 . 1.517(6) n C4 H4A . .9900 n C4 H4B . .9900 n C5 C6 . 1.524(6) n C5 H5A . .9900 n C5 H5B . .9900 n C6 H6A . .9900 n C6 H6B . .9900 n C7 C8 . 1.467(5) n C8 C11 . 1.336(6) n C8 C9 . 1.428(5) n C9 C10 . 1.330(6) n C9 H9 . .9500 n C10 H10 . .9500 n C11 H11 . .9500 n C12 C17 . 1.390(5) n C12 C13 . 1.390(5) n C13 C14 . 1.389(6) n C13 H13 . .9500 n C14 C15 . 1.380(6) n C14 H14 . .9500 n C15 C16 . 1.382(6) n C15 H15 . .9500 n C16 C17 . 1.382(6) n C16 H16 . .9500 n C17 H17 . .9500 n