#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200038.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_2200038 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o72 _journal_page_last o74 _publ_section_title ; Redetermination of 2-(naphthalen-2-yloxy)ethanoic acid ; _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 'Howie, R. Alan' 'Skakle, Janet M. S.' 'Wardell, Solange M. S. V.' _chemical_name_common '2-Naphthyloxyacetic acid' _chemical_formula_moiety 'C12 H10 O3' _chemical_formula_sum 'C12 H10 O3' _chemical_formula_weight 202.20 _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 12.3112(10) _cell_length_b 6.8401(5) _cell_length_c 13.1658(10) _cell_angle_alpha 90.00 _cell_angle_beta 116.507(2) _cell_angle_gamma 90.00 _cell_volume 992.14(13) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.354 _diffrn_ambient_temperature 295(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 C1 .79229(12) .19222(19) .02361(12) .0404(3) Uani d . 1 . . C C2 .71463(13) .27454(19) -.07653(11) .0413(3) Uani d . 1 . . C H2 .7021 .2159 -.1446 .050 Uiso calc R 1 . . H C3 .65258(12) .44997(19) -.07742(11) .0365(3) Uani d . 1 . . C C4 .57137(13) .5404(2) -.17977(12) .0444(4) Uani d . 1 . . C H4 .5581 .4842 -.2487 .053 Uiso calc R 1 . . H C5 .51216(14) .7081(2) -.17937(13) .0542(4) Uani d . 1 . . C H5 .4585 .7649 -.2476 .065 Uiso calc R 1 . . H C6 .53180(16) .7949(2) -.07700(14) .0621(5) Uani d . 1 . . C H6 .4911 .9096 -.0772 .074 Uiso calc R 1 . . H C7 .61011(14) .7133(2) .02353(13) .0547(4) Uani d . 1 . . C H7 .6226 .7737 .0912 .066 Uiso calc R 1 . . H C8 .67273(12) .53836(19) .02683(11) .0401(3) Uani d . 1 . . C C9 .75357(13) .4456(2) .12874(12) .0463(4) Uani d . 1 . . C H9 .7670 .5009 .1979 .056 Uiso calc R 1 . . H C10 .81189(13) .2779(2) .12773(12) .0462(4) Uani d . 1 . . C H10 .8648 .2195 .1957 .055 Uiso calc R 1 . . H O1 .85899(9) .02366(14) .03510(8) .0512(3) Uani d . 1 . . O C11 .83497(13) -.07882(19) -.06582(12) .0442(4) Uani d . 1 . . C H11A .8549 .0023 -.1156 .053 Uiso calc R 1 . . H H11B .7496 -.1125 -.1052 .053 Uiso calc R 1 . . H C12 .91077(13) -.2611(2) -.03524(12) .0408(3) Uani d . 1 . . C O2 .97923(10) -.30728(14) .06142(9) .0534(3) Uani d . 1 . . O O3 .89432(10) -.36239(16) -.12538(9) .0535(3) Uani d . 1 . . O H3A .9313(17) -.474(3) -.1063(14) .082(6) Uiso d . 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 C1 .0427(8) .0345(7) .0431(8) .0062(6) .0183(7) -.0015(6) C2 .0468(9) .0393(8) .0367(8) .0031(6) .0176(6) -.0057(6) C3 .0360(8) .0359(7) .0368(8) -.0003(6) .0156(6) -.0009(6) C4 .0426(9) .0493(9) .0382(8) .0038(7) .0152(7) -.0018(6) C5 .0525(10) .0589(10) .0456(9) .0187(8) .0168(7) .0071(8) C6 .0688(11) .0550(10) .0602(11) .0270(8) .0268(9) .0015(8) C7 .0633(11) .0528(9) .0463(9) .0142(8) .0228(8) -.0078(7) C8 .0412(8) .0389(8) .0402(8) .0023(6) .0182(6) -.0038(6) C9 .0506(9) .0513(9) .0343(8) .0061(7) .0164(7) -.0073(7) C10 .0496(9) .0481(9) .0359(8) .0095(7) .0147(7) .0011(6) O1 .0616(7) .0423(6) .0417(6) .0171(5) .0160(5) -.0024(4) C11 .0495(9) .0382(8) .0432(8) .0070(6) .0192(7) -.0029(6) C12 .0445(8) .0347(7) .0455(9) .0007(6) .0221(7) -.0012(7) O2 .0659(7) .0442(6) .0445(6) .0159(5) .0197(6) .0005(5) O3 .0696(8) .0418(6) .0450(6) .0141(5) .0218(5) -.0027(5) 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 C1 C2 . 1.3580(19) yes C1 O1 . 1.3840(16) yes C1 C10 . 1.4091(18) yes C2 C3 . 1.4197(18) yes C2 H2 . .930 ? C3 C4 . 1.4125(18) yes C3 C8 . 1.4167(17) yes C4 C5 . 1.361(2) yes C4 H4 . .930 ? C5 C6 . 1.392(2) yes C5 H5 . .930 ? C6 C7 . 1.362(2) yes C6 H6 . .930 ? C7 C8 . 1.4135(19) yes C7 H7 . .930 ? C8 C9 . 1.4146(19) yes C9 C10 . 1.3568(19) yes C9 H9 . .930 ? C10 H10 . .930 ? O1 C11 . 1.4118(15) ? C11 C12 . 1.5005(19) ? C11 H11A . .970 ? C11 H11B . .970 ? C12 O2 . 1.2134(15) ? C12 O3 . 1.3097(16) ? O3 H3A . .87(2) yes