#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200364.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_2200364 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o426 _journal_page_last o427 _publ_section_title ; Ethyl (E)-4-(2-hydroxy-1-naphthyl)-2-methyl-2-butenoate ; loop_ _publ_author_name 'Jevric, Martyn' 'Taylor, Dennis K.' 'Tiekink, Edward R. T.' _chemical_formula_moiety 'C17 H18 O3' _chemical_formula_sum 'C17 H18 O3' _chemical_formula_iupac 'C17 H18 O3' _chemical_formula_weight 270.33 _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 9.273(2) _cell_length_b 4.877(2) _cell_length_c 31.976(5) _cell_angle_alpha 90 _cell_angle_beta 92.76(2) _cell_angle_gamma 90 _cell_volume 1444.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.243 _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 O2' .29394(11) -.0748(2) .40820(3) .0417(3) Uani d . 1 . . O H2' .3862 -.0271 .4169 .0591(14) Uiso d . 1 . . H O11 -.43518(11) .0624(3) .44042(4) .0548(4) Uani d . 1 . . O O12 -.22437(10) .2413(2) .46249(3) .0396(3) Uani d . 1 . . O C1 -.30511(15) .0794(3) .43740(5) .0370(3) Uani d . 1 . . C C1' .11484(14) .0342(3) .35626(4) .0299(3) Uani d . 1 . . C C2 -.22441(15) -.0738(3) .40595(4) .0338(3) Uani d . 1 . . C C2' .25083(15) .0786(3) .37425(4) .0334(3) Uani d . 1 . . C C3 -.08172(14) -.0449(3) .40487(4) .0311(3) Uani d . 1 . . C H3 -.0374 .0729 .4253 .0472(11) Uiso calc R 1 . . H C3' .34337(15) .2797(3) .35833(5) .0399(4) Uani d . 1 . . C H3' .4366 .3073 .3713 .0472(11) Uiso calc R 1 . . H C4 .01702(14) -.1776(3) .37494(4) .0321(3) Uani d . 1 . . C H4A -.0412 -.2693 .3522 .0591(14) Uiso calc R 1 . . H H4B .0764 -.3187 .3899 .0591(14) Uiso calc R 1 . . H C4' .30000(16) .4337(3) .32467(5) .0405(4) Uani d . 1 . . C H4' .3633 .5681 .3143 .0472(11) Uiso calc R 1 . . H C4A' .16174(15) .3966(3) .30478(5) .0343(3) Uani d . 1 . . C C5' .11631(18) .5522(3) .26951(5) .0427(4) Uani d . 1 . . C H5' .1793 .6868 .2590 .0472(11) Uiso calc R 1 . . H C6' -.01601(19) .5138(4) .25008(5) .0468(4) Uani d . 1 . . C H6' -.0444 .6183 .2260 .0472(11) Uiso calc R 1 . . H C7' -.11039(18) .3175(3) .26604(6) .0464(4) Uani d . 1 . . C H7' -.2031 .2910 .2527 .0472(11) Uiso calc R 1 . . H C8' -.07032(16) .1650(3) .30042(5) .0382(3) Uani d . 1 . . C H8' -.1364 .0359 .3109 .0472(11) Uiso calc R 1 . . H C8A' .06803(14) .1951(3) .32097(4) .0315(3) Uani d . 1 . . C C13 -.29989(18) .3956(4) .49385(5) .0486(4) Uani d . 1 . . C H13A -.3504 .2689 .5124 .0591(14) Uiso calc R 1 . . H H13B -.3722 .5195 .4801 .0591(14) Uiso calc R 1 . . H C14 -.1892(2) .5577(4) .51862(6) .0578(5) Uani d . 1 . . C H14A -.2364 .6641 .5401 .0709(16) Uiso calc R 1 . . H H14B -.1402 .6826 .4999 .0709(16) Uiso calc R 1 . . H H14C -.1184 .4329 .5321 .0709(16) Uiso calc R 1 . . H C21 -.31546(18) -.2557(4) .37736(6) .0505(4) Uani d . 1 . . C H21A -.2527 -.3674 .3604 .0709(16) Uiso calc R 1 . . H H21B -.3784 -.1423 .3589 .0709(16) Uiso calc R 1 . . H H21C -.3747 -.3758 .3941 .0709(16) 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 O2' .0331(5) .0517(7) .0400(6) -.0048(5) -.0028(4) -.0024(5) O11 .0250(5) .0894(10) .0502(7) -.0053(6) .0039(5) -.0033(7) O12 .0295(5) .0520(7) .0378(5) -.0007(5) .0069(4) -.0077(5) C1 .0269(6) .0491(9) .0350(7) -.0030(6) .0009(5) .0066(7) C1' .0275(6) .0284(6) .0344(7) -.0023(5) .0065(5) -.0082(6) C2 .0291(6) .0380(7) .0342(7) -.0064(6) .0008(5) .0022(6) C2' .0297(6) .0359(7) .0349(7) -.0022(6) .0059(5) -.0100(6) C3 .0301(6) .0320(7) .0312(6) -.0057(5) .0011(5) -.0002(6) C3' .0282(7) .0469(9) .0450(8) -.0089(6) .0060(6) -.0124(7) C4 .0290(6) .0302(7) .0370(7) -.0037(5) .0027(5) -.0030(6) C4' .0348(7) .0392(8) .0490(9) -.0098(6) .0164(6) -.0082(7) C4A' .0351(7) .0312(7) .0377(7) -.0014(6) .0133(6) -.0077(6) C5' .0468(9) .0352(8) .0477(9) .0006(7) .0193(7) .0016(7) C6' .0504(9) .0421(9) .0482(9) .0079(7) .0067(7) .0083(7) C7' .0417(8) .0430(9) .0539(10) .0016(7) -.0043(7) .0026(8) C8' .0337(7) .0328(7) .0481(8) -.0031(6) .0016(6) -.0016(7) C8A' .0313(6) .0275(6) .0364(7) -.0007(5) .0082(5) -.0078(6) C13 .0446(9) .0621(11) .0405(8) .0091(8) .0145(7) -.0031(8) C14 .0631(11) .0666(12) .0445(9) .0059(10) .0086(8) -.0167(9) C21 .0355(8) .0610(11) .0550(10) -.0166(8) .0003(7) -.0096(9) 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 O2' C2' . 1.3624(18) no O11 C1 . 1.2175(18) no O12 C1 . 1.3303(18) no O12 C13 . 1.4593(18) no C1 C2 . 1.484(2) no C1' C2' . 1.3778(19) no C1' C8A' . 1.425(2) no C1' C4 . 1.5164(19) no C2 C3 . 1.3327(19) no C2 C21 . 1.504(2) no C2' C3' . 1.414(2) no C3 C4 . 1.5024(19) no C3' C4' . 1.357(2) no C4' C4A' . 1.415(2) no C4A' C5' . 1.407(2) no C4A' C8A' . 1.425(2) no C5' C6' . 1.361(3) no C6' C7' . 1.409(2) no C7' C8' . 1.364(2) no C8' C8A' . 1.421(2) no C13 C14 . 1.493(3) no