#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006369.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_2006369 loop_ _publ_author_name 'Blackburn, Anthony C.' 'Gerkin, Roger E.' _publ_section_title ; 5,8-Dimethoxy-1-naphthoic acid and Methyl 5,8-Dimethoxy-1-naphthoate ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1077 _journal_page_last 1080 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C13 H12 O4 ' _chemical_formula_sum 'C13 H12 O4' _chemical_formula_weight 232.24 _chemical_name_common '5,8-dimethoxy-1-naphthoic acid' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 7.2270(10) _cell_length_b 34.729(2) _cell_length_c 9.221(2) _cell_measurement_temperature 296 _cell_volume 2314.3(6) _diffrn_ambient_temperature 296 _exptl_crystal_density_diffrn 1.333 _exptl_crystal_density_meas none _refine_ls_R_factor_obs .049 _refine_ls_wR_factor_obs .036 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 17 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2006369 loop_ _symmetry_equiv_pos_as_xyz x,y,z '1/2 +x, 1/2 -y, 1/2 -z' '-x, 1/2 +y, -z' '1/2 -x, -y, 1/2 +z' '-x, -y, -z ' ' 1/2 -x, 1/2 +y, 1/2 +z' ' x, 1/2-y, z' ' 1/2 +x, y, 1/2 -z' 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 .0900(10) .0356(9) .0550(10) .0010(10) -.0142(10) .0050(8) O2 .119(2) .0412(9) .0560(10) .0030(10) -.0160(10) -.0061(9) O3 .0660(10) .0353(8) .0750(10) -.0041(8) .0132(9) .0097(8) O4 .0770(10) .0465(10) .1000(10) .0184(9) .0260(10) .0125(10) C1 .0590(10) .0340(10) .0430(10) -.0020(10) .0030(10) .0000(10) C2 .074(2) .0420(10) .065(2) -.0060(10) .0250(10) .0040(10) C3 .065(2) .0460(10) .073(2) .0030(10) .0270(10) .0020(10) C4 .058(2) .0350(10) .0530(10) .0030(10) .0070(10) .0010(10) C5 .0520(10) .0370(10) .0510(10) -.0040(10) -.0010(10) .0020(10) C6 .060(2) .0480(10) .070(2) -.0080(10) .0150(10) .0060(10) C7 .056(2) .0550(10) .070(2) .0030(10) .0170(10) .0030(10) C8 .0580(10) .0410(10) .0540(10) .0060(10) .0010(10) .0000(10) C9 .0460(10) .0370(10) .0390(10) -.0010(10) -.0010(10) -.0008(9) C10 .0450(10) .0350(10) .0390(10) -.0030(10) -.0010(10) -.0015(9) C11 .0590(10) .0370(10) .0460(10) -.0040(10) .0030(10) .0000(10) C12 .077(2) .044(2) .092(2) -.009(2) .013(2) .016(2) C13 .088(3) .064(2) .125(4) .033(2) .027(3) -.002(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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy O1 .2241(3) .28863(4) .6923(2) .0604(5) Uani ? ? 1.0 O2 .1164(3) .28743(5) .4661(2) .0719(6) Uani ? ? 1.0 O3 .2597(2) .47659(4) .4139(2) .0586(5) Uani ? ? 1.0 O4 .4774(2) .32466(4) .4620(2) .0746(6) Uani ? ? 1.0 C1 .1445(3) .34802(5) .5783(2) .0456(6) Uani ? ? 1.0 C2 -.0128(4) .36096(6) .6456(3) .0603(8) Uani ? ? 1.0 C3 -.0648(4) .40002(6) .6368(3) .0612(8) Uani ? ? 1.0 C4 .0432(3) .42512(6) .5615(2) .0486(7) Uani ? ? 1.0 C5 .3238(3) .43923(6) .4183(2) .0464(6) Uani ? ? 1.0 C6 .4828(4) .42697(7) .3556(3) .0594(8) Uani ? ? 1.0 C7 .5387(3) .38808(7) .3668(3) .0602(8) Uani ? ? 1.0 C8 .4327(3) .36252(6) .4402(2) .0509(7) Uani ? ? 1.0 C9 .2622(3) .37377(5) .5039(2) .0407(6) Uani ? ? 1.0 C10 .2090(3) .41315(5) .4952(2) .0400(6) Uani ? ? 1.0 C11 .1691(3) .30514(6) .5788(3) .0476(7) Uani ? ? 1.0 C12 .3595(5) .50302(8) .3250(4) .0710(10) Uani ? ? 1.0 C13 .6421(6) .31020(10) .3995(5) .0920(10) Uani ? ? 1.0 H1 .225(5) .2643(10) .689(4) .06(2) Uiso ? ? .5 H2 .164(7) .263(2) .471(5) .17(4) Uiso ? ? .5 H2R -.094(3) .3434(6) .698(2) .072(8) Uiso ? ? 1.0 H3R -.186(3) .4083(6) .684(2) .068(7) Uiso ? ? 1.0 H4R .003(3) .4511(6) .554(2) .061(7) Uiso ? ? 1.0 H6R .564(3) .4436(6) .301(2) .078(8) Uiso ? ? 1.0 H7R .656(3) .3802(6) .320(2) .069(7) Uiso ? ? 1.0 H12A .285(3) .5279(7) .335(2) .090(9) Uiso ? ? 1.0 H12B .489(4) .5055(7) .359(3) .090(10) Uiso ? ? 1.0 H12C .359(4) .4942(7) .225(3) .090(10) Uiso ? ? 1.0 H13A .656(4) .2847(7) .433(3) .100(10) Uiso ? ? 1.0 H13B .641(5) .3111(9) .289(4) .17(2) Uiso ? ? 1.0 H13C .745(5) .3250(10) .429(4) .18(2) Uiso ? ? 1.0 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 O1 C11 ? ? 1.258(2) yes O1 H1 ? ? .85(3) no O2 C11 ? ? 1.266(2) yes O2 H2 ? ? .93(7) no O3 C5 ? ? 1.378(2) yes O3 C12 ? ? 1.426(3) yes O4 C8 ? ? 1.369(2) yes O4 C13 ? ? 1.415(4) yes C1 C2 ? ? 1.370(3) no C1 C9 ? ? 1.412(3) no C1 C11 ? ? 1.500(2) yes C2 C3 ? ? 1.410(3) no C2 H2R ? ? .97(2) no C3 C4 ? ? 1.361(3) no C3 H3R ? ? 1.02(2) no C4 C10 ? ? 1.408(3) no C4 H4R ? ? .95(2) no C5 C6 ? ? 1.355(3) no C5 C10 ? ? 1.418(3) no C6 C7 ? ? 1.413(3) no C6 H6R ? ? .97(2) no C7 C8 ? ? 1.354(3) no C7 H7R ? ? .99(2) no C8 C9 ? ? 1.420(3) no C9 C10 ? ? 1.423(2) no C12 H12A ? ? 1.02(2) no C12 H12B ? ? .99(2) no C12 H12C ? ? .97(2) no C13 H13A ? ? .94(2) no C13 H13B ? ? 1.02(3) no C13 H13C ? ? .94(4) no