#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006195.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_2006195 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 746 _journal_page_last 748 _publ_section_title ; 4-Cyclohexanespiro{3-[2-methoxy-2-(2,6-dimethoxyphenyl)ethenyl]- oxetan-2-one} ; _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 'Kennedy, Alan R. ' 'Kerr, William J.' 'McKendry, Sharon' _chemical_formula_moiety 'C19 H24 O5' _chemical_formula_sum 'C19 H24 O5' _chemical_formula_weight 332.40 _symmetry_cell_setting monoclinic 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 7.3900(10) _cell_length_b 12.490(2) _cell_length_c 19.223(3) _cell_angle_alpha 90 _cell_angle_beta 91.750(10) _cell_angle_gamma 90 _cell_volume 1773.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.245 _diffrn_ambient_temperature 295 _refine_ls_R_factor_obs .0605 _refine_ls_wR_factor_obs .0539 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom O(1) .8906(3) .1559(2) .44642(10) Uani ? ? O(2) 1.1635(3) .2237(2) .41710(10) Uani ? ? O(3) 1.0729(3) -.0456(2) .24223(9) Uani ? ? O(4) 1.2963(2) .1718(2) .16998(10) Uani ? ? O(5) .7416(2) .0006(2) .13930(10) Uani ? ? C(1) .8011(3) .0801(2) .39530(10) Uani ? ? C(2) .6312(4) .1301(2) .3645(2) Uani ? ? C(3) .5313(4) .0540(3) .3154(2) Uani ? ? C(4) .4956(4) -.0525(3) .3497(2) Uani ? ? C(5) .6714(4) -.1001(3) .3781(2) Uani ? ? C(6) .7639(4) -.0253(3) .43000(10) Uani ? ? C(7) .9745(3) .0852(2) .35210(10) Uani ? ? C(8) 1.0370(4) .1657(2) .40650(10) Uani ? ? C(9) .9731(3) .1190(2) .27790(10) Uani ? ? C(10) 1.0208(3) .0564(2) .22620(10) Uani ? ? C(11) 1.0149(3) .0913(2) .15230(10) Uani ? ? C(12) 1.1527(3) .1528(2) .12490(10) Uani ? ? C(13) 1.1413(4) .1892(2) .05670(10) Uani ? ? C(14) .9910(5) .1629(2) .01650(10) Uani ? ? C(15) .8542(4) .1005(2) .04130(10) Uani ? ? C(16) .8670(3) .0640(2) .10890(10) Uani ? ? C(17) 1.1451(5) -.1112(2) .1913(2) Uani ? ? C(18) 1.4408(4) .2361(3) .1467(2) Uani ? ? C(19) .6001(4) -.0440(3) .0972(2) Uani ? ? H(1) .6632 .1934 .3393 Uiso calc ? H(2) .5530 .1492 .4015 Uiso calc ? H(3) .6031 .0423 .2753 Uiso calc ? H(4) .4177 .0857 .3011 Uiso calc ? H(5) .4145 -.0422 .3872 Uiso calc ? H(6) .4417 -.1006 .3161 Uiso calc ? H(7) .6462 -.1668 .4007 Uiso calc ? H(8) .7506 -.1126 .3402 Uiso calc ? H(9) .8759 -.0565 .4465 Uiso calc ? H(10) .6866 -.0138 .4686 Uiso calc ? H(11) 1.0420 .0199 .3578 Uiso calc ? H(12) .9351 .1907 .2669 Uiso calc ? H(13) 1.2363 .2319 .0380 Uiso calc ? H(14) .9813 .1890 -.0304 Uiso calc ? H(15) .7513 .0825 .0119 Uiso calc ? H(16) 1.1888 -.1763 .2124 Uiso calc ? H(17) 1.2433 -.0748 .1699 Uiso calc ? H(18) 1.0529 -.1276 .1567 Uiso calc ? H(19) 1.5336 .2405 .1826 Uiso calc ? H(20) 1.3966 .3067 .1359 Uiso calc ? H(21) 1.4899 .2046 .1058 Uiso calc ? H(22) .5228 .0123 .0797 Uiso calc ? H(23) .6506 -.0819 .0590 Uiso calc ? H(24) .5308 -.0925 .1245 Uiso calc ? 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 O(1) .0720(10) .100(2) .0530(10) .0010(10) .0060(10) -.0320(10) O(2) .086(2) .085(2) .077(2) -.0240(10) -.0170(10) -.0110(10) O(3) .112(2) .0500(10) .0420(10) .0240(10) .0120(10) .0027(9) O(4) .0520(10) .0730(10) .0610(10) -.0230(10) .0025(10) .0080(10) O(5) .0510(10) .090(2) .0610(10) -.0260(10) -.0038(10) .0000(10) C(1) .047(2) .057(2) .0390(10) .0040(10) .0020(10) -.0070(10) C(2) .053(2) .065(2) .068(2) .015(2) .0100(10) .003(2) C(3) .048(2) .086(2) .072(2) .007(2) -.0110(10) .013(2) C(4) .054(2) .087(2) .103(3) -.011(2) -.008(2) .014(2) C(5) .061(2) .065(2) .119(3) -.010(2) -.001(2) .030(2) C(6) .056(2) .098(3) .055(2) .004(2) .0070(10) .032(2) C(7) .0430(10) .0410(10) .0360(10) .0050(10) .0010(10) -.0010(10) C(8) .058(2) .060(2) .051(2) .001(2) -.0080(10) -.002(2) C(9) .050(2) .0400(10) .0390(10) .0040(10) .0020(10) .0050(10) C(10) .0390(10) .0400(10) .0400(10) -.0050(10) -.0010(10) .0020(10) C(11) .0460(10) .0410(10) .0360(10) -.0020(10) .0040(10) -.0010(10) C(12) .048(2) .0420(10) .0420(10) .0000(10) .0060(10) -.0020(10) C(13) .072(2) .049(2) .046(2) .0020(10) .0190(10) .0070(10) C(14) .091(2) .060(2) .0340(10) .013(2) .004(2) .0060(10) C(15) .068(2) .066(2) .043(2) .008(2) -.0110(10) -.0030(10) C(16) .048(2) .052(2) .044(2) .0010(10) .0020(10) -.0020(10) C(17) .095(2) .056(2) .061(2) .015(2) .012(2) -.005(2) C(18) .060(2) .069(2) .095(3) -.020(2) .021(2) -.002(2) C(19) .057(2) .091(2) .102(3) -.017(2) -.009(2) -.025(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(1) ? ? 1.504(3) yes O(1) C(8) ? ? 1.351(3) yes O(2) C(8) ? ? 1.196(3) yes O(3) C(10) ? ? 1.363(3) yes O(3) C(17) ? ? 1.395(3) no O(4) C(12) ? ? 1.370(3) no O(4) C(18) ? ? 1.420(3) no O(5) C(16) ? ? 1.364(3) no O(5) C(19) ? ? 1.416(3) no C(1) C(2) ? ? 1.508(4) no C(1) C(6) ? ? 1.505(4) no C(1) C(7) ? ? 1.549(3) yes C(2) C(3) ? ? 1.516(4) no C(3) C(4) ? ? 1.512(4) no C(4) C(5) ? ? 1.515(4) no C(5) C(6) ? ? 1.515(5) no C(7) C(8) ? ? 1.512(4) yes C(7) C(9) ? ? 1.489(3) yes C(9) C(10) ? ? 1.321(3) yes C(10) C(11) ? ? 1.484(3) yes C(11) C(12) ? ? 1.392(3) no C(11) C(16) ? ? 1.397(3) no C(12) C(13) ? ? 1.388(3) no C(13) C(14) ? ? 1.373(4) no C(14) C(15) ? ? 1.373(4) no C(15) C(16) ? ? 1.378(4) no _cod_database_code 2006195