#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200477.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_2200477 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o804 _journal_page_last o805 _publ_section_title ; 2-(1-Naphthyl)cyclohexyl 2-methylfuran-3-carboxylate ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Parvez, Masood' 'Hunt, Ian R.' 'Keay, Brian A.' _chemical_name_common 'cyclohexyl furan carboxylate derivative' _chemical_formula_moiety 'C22 H22 O3' _chemical_formula_sum 'C22 H22 O3' _chemical_formula_iupac 'C22 H22 O3' _chemical_formula_weight 334.40 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.774(3) _cell_length_b 10.694(2) _cell_length_c 18.430(3) _cell_angle_alpha 90.00 _cell_angle_beta 122.380(10) _cell_angle_gamma 90.00 _cell_volume 3624.2(10) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.226 _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 .76460(9) .11775(17) .15624(11) .0427(5) Uani d . 1 . . O O2 .71292(13) .2932(2) .08131(16) .0777(8) Uani d . 1 . . O O3 .61344(11) .2904(2) .22661(13) .0594(6) Uani d . 1 . . O C1 .79839(13) .0913(3) .10733(16) .0401(6) Uani d . 1 . . C H1 .7835 .1563 .0619 .048 Uiso calc R 1 . . H C2 .77027(13) -.0360(2) .06563(17) .0390(6) Uani d . 1 . . C H2 .7825 -.0975 .1124 .047 Uiso calc R 1 . . H C3 .80990(15) -.0776(3) .0212(2) .0510(8) Uani d . 1 . . C H3A .7943 -.1634 -.0015 .061 Uiso calc R 1 . . H H3B .7961 -.0214 -.0280 .061 Uiso calc R 1 . . H C4 .89192(16) -.0752(3) .0824(2) .0605(9) Uani d . 1 . . C H4A .9155 -.0981 .0508 .073 Uiso calc R 1 . . H H4B .9064 -.1377 .1285 .073 Uiso calc R 1 . . H C5 .91750(15) .0536(3) .1219(2) .0598(9) Uani d . 1 . . C H5A .9064 .1149 .0762 .072 Uiso calc R 1 . . H H5B .9708 .0524 .1629 .072 Uiso calc R 1 . . H C6 .88031(14) .0938(3) .16883(18) .0531(8) Uani d . 1 . . C H6A .8945 .0366 .2176 .064 Uiso calc R 1 . . H H6B .8961 .1794 .1920 .064 Uiso calc R 1 . . H C7 .72108(15) .2171(3) .13420(18) .0456(7) Uani d . 1 . . C C8 .68445(14) .2217(3) .18200(17) .0432(7) Uani d . 1 . . C C9 .68719(16) .1332(3) .24209(18) .0503(8) Uani d . 1 . . C H9 .7142 .0575 .2607 .060 Uiso calc R 1 . . H C10 .64408(18) .1790(3) .2666(2) .0610(9) Uani d . 1 . . C H10 .6357 .1394 .3067 .073 Uiso calc R 1 . . H C11 .63911(15) .3154(3) .17480(18) .0482(7) Uani d . 1 . . C C12 .68788(14) -.0346(2) .00508(17) .0399(7) Uani d . 1 . . C C13 .64089(14) -.0970(2) .02578(18) .0419(7) Uani d . 1 . . C C14 .66574(16) -.1618(3) .10426(19) .0506(8) Uani d . 1 . . C H14 .7164 -.1652 .1461 .061 Uiso calc R 1 . . H C15 .61867(18) -.2190(3) .1210(2) .0637(9) Uani d . 1 . . C H15 .6370 -.2622 .1738 .076 Uiso calc R 1 . . H C16 .5437(2) -.2149(3) .0614(3) .0744(11) Uani d . 1 . . C H16 .5112 -.2550 .0735 .089 Uiso calc R 1 . . H C17 .51761(17) -.1532(3) -.0140(3) .0684(10) Uani d . 1 . . C H17 .4666 -.1508 -.0543 .082 Uiso calc R 1 . . H C18 .56435(15) -.0922(3) -.0345(2) .0509(8) Uani d . 1 . . C C19 .53692(17) -.0240(3) -.1119(2) .0645(9) Uani d . 1 . . C H19 .4860 -.0216 -.1526 .077 Uiso calc R 1 . . H C20 .58241(17) .0379(3) -.1288(2) .0606(9) Uani d . 1 . . C H20 .5633 .0850 -.1802 .073 Uiso calc R 1 . . H C21 .65772(15) .0317(3) -.06973(18) .0486(7) Uani d . 1 . . C H21 .6890 .0753 -.0823 .058 Uiso calc R 1 . . H C22 .61128(19) .4317(3) .1234(2) .0683(10) Uani d . 1 . . C H22A .5581 .4326 .0922 .102 Uiso calc R 1 . . H H22B .6266 .4350 .0822 .102 Uiso calc R 1 . . H H22C .6307 .5043 .1617 .102 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 .0438(11) .0513(12) .0363(10) .0029(9) .0236(9) .0029(9) O2 .0985(19) .0738(16) .1021(19) .0348(14) .0812(17) .0409(15) O3 .0728(14) .0629(15) .0640(14) -.0122(12) .0509(13) -.0122(12) C1 .0368(15) .0498(17) .0374(15) -.0009(13) .0223(13) .0028(13) C2 .0356(14) .0409(16) .0417(15) .0036(12) .0216(13) .0066(13) C3 .0459(17) .0499(18) .064(2) .0077(14) .0343(16) .0016(15) C4 .0466(18) .073(2) .072(2) .0170(16) .0385(18) .0200(18) C5 .0336(16) .091(3) .0552(19) -.0025(16) .0242(15) .0083(18) C6 .0366(16) .072(2) .0460(17) -.0087(15) .0191(14) .0024(16) C7 .0417(16) .0517(18) .0454(17) -.0030(14) .0246(14) .0032(15) C8 .0411(16) .0502(17) .0409(16) -.0084(13) .0236(14) -.0049(14) C9 .0523(18) .0552(19) .0473(17) -.0085(15) .0293(15) -.0017(15) C10 .073(2) .067(2) .058(2) -.0197(18) .0449(19) -.0061(18) C11 .0530(18) .0537(19) .0477(18) -.0102(15) .0334(15) -.0097(15) C12 .0368(15) .0391(16) .0432(16) .0016(12) .0210(13) -.0050(13) C13 .0370(15) .0357(15) .0544(18) -.0001(12) .0253(14) -.0086(13) C14 .0470(17) .0477(18) .064(2) .0008(14) .0340(16) .0024(16) C15 .062(2) .058(2) .085(2) -.0054(17) .049(2) .0032(18) C16 .068(2) .062(2) .118(3) -.0148(19) .067(3) -.010(2) C17 .0399(18) .064(2) .099(3) -.0123(17) .0360(19) -.023(2) C18 .0369(16) .0470(18) .065(2) -.0039(14) .0250(15) -.0163(16) C19 .0358(17) .072(2) .062(2) .0029(17) .0106(16) -.0142(19) C20 .0495(19) .071(2) .0471(18) .0051(17) .0166(16) -.0026(17) C21 .0427(17) .0549(19) .0442(17) .0021(14) .0206(14) .0011(14) C22 .083(2) .060(2) .082(2) .0086(18) .057(2) .0025(19) 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 . 1.334(3) n O1 C1 . 1.464(3) n O2 C7 . 1.208(3) n O3 C11 . 1.367(3) n O3 C10 . 1.372(4) n C1 C6 . 1.517(3) n C1 C2 . 1.521(4) n C1 H1 . 1.0000 n C2 C12 . 1.523(4) n C2 C3 . 1.539(3) n C2 H2 . 1.0000 n C3 C4 . 1.518(4) n C3 H3A . .9900 n C3 H3B . .9900 n C4 C5 . 1.519(4) n C4 H4A . .9900 n C4 H4B . .9900 n C5 C6 . 1.529(4) n C5 H5A . .9900 n C5 H5B . .9900 n C6 H6A . .9900 n C6 H6B . .9900 n C7 C8 . 1.472(4) n C8 C11 . 1.362(4) n C8 C9 . 1.433(4) n C9 C10 . 1.334(4) n C9 H9 . .9500 n C10 H10 . .9500 n C11 C22 . 1.482(4) n C12 C21 . 1.365(4) n C12 C13 . 1.434(4) n C13 C14 . 1.424(4) n C13 C18 . 1.425(4) n C14 C15 . 1.363(4) n C14 H14 . .9500 n C15 C16 . 1.398(5) n C15 H15 . .9500 n C16 C17 . 1.358(5) n C16 H16 . .9500 n C17 C18 . 1.419(4) n C17 H17 . .9500 n C18 C19 . 1.418(4) n C19 C20 . 1.358(4) n C19 H19 . .9500 n C20 C21 . 1.402(4) n C20 H20 . .9500 n C21 H21 . .9500 n C22 H22A . .9800 n C22 H22B . .9800 n C22 H22C . .9800 n _cod_database_code 2200477