#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006554.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_2006554 loop_ _publ_author_name 'Blackburn, Anthony C.' 'Gerkin, Roger E.' _publ_section_title ; 1,4-Dimethoxy-2-naphthoic Acid ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1425 _journal_page_last 1427 _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 '1,4-dimethoxy-2-naphthoic acid' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 92.84(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.971(2) _cell_length_b 8.904(2) _cell_length_c 31.417(2) _cell_measurement_temperature 296 _cell_volume 1109.5(6) _diffrn_ambient_temperature 296 _exptl_crystal_density_diffrn 1.390 _exptl_crystal_density_meas none _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_adp_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 2006554 loop_ _symmetry_equiv_pos_as_xyz x,y,z '-x, 1/2 +y, 1/2 -z' -x,-y,-z 'x, 1/2 -y, 1/2 +z' 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_calc_attached_atom O1 .3266(4) .0670(2) .13339(5) .0466(4) Uani ? ? O2 .1371(6) .0034(2) .05174(6) .0755(7) Uani ? ? O3 -.1344(6) .1773(2) .01404(5) .0728(6) Uani ? ? O4 -.2828(4) .6218(2) .10645(5) .0548(5) Uani ? ? C1 .1559(5) .1992(2) .12513(6) .0377(6) Uani ? ? C2 .0089(5) .2339(2) .08568(6) .0387(6) Uani ? ? C3 -.1433(5) .3776(2) .07900(6) .0404(6) Uani ? ? C4 -.1477(6) .4808(2) .11053(7) .0409(6) Uani ? ? C5 -.0028(6) .5514(2) .18582(7) .0485(7) Uani ? ? C6 .1410(7) .5163(3) .22491(7) .0557(8) Uani ? ? C7 .2953(7) .3763(3) .23160(7) .0558(7) Uani ? ? C8 .3027(6) .2739(3) .19965(7) .0481(7) Uani ? ? C9 .1532(5) .3058(2) .15881(6) .0391(6) Uani ? ? C10 -.0011(5) .4481(2) .15169(6) .0390(6) Uani ? ? C11 .1248(7) -.0563(3) .14611(8) .0595(8) Uani ? ? C12 .0068(6) .1306(3) .04870(7) .0456(7) Uani ? ? C13 -.4235(7) .6646(3) .06583(8) .0592(8) Uani ? ? H1A .110(10) -.052(6) .028(2) .06(2) Uiso ? ? H1B -.18(2) .104(7) -.007(2) .09(2) Uiso ? ? H3 -.2470 .4020 .0509 .0484 Uiso ? ? H5 -.1101 .6495 .1814 .0587 Uiso ? ? H6 .1376 .5895 .2483 .0668 Uiso ? ? H7 .3995 .3515 .2598 .0668 Uiso ? ? H8 .4135 .1770 .2050 .0575 Uiso ? ? H9 .2641 -.1466 .1490 .0712 Uiso ? ? H10 .0267 -.0330 .1733 .0712 Uiso ? ? H11 -.0576 -.0736 .1243 .0712 Uiso ? ? H12 -.5105 .7672 .0671 .0710 Uiso ? ? H13 -.2468 .6604 .0449 .0710 Uiso ? ? H14 -.6053 .5957 .0571 .0710 Uiso ? ? 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 .0475(9) .0369(8) .0552(9) .0083(8) -.0006(8) .0099(7) O2 .125(2) .0490(10) .0500(10) .0350(10) -.0140(10) -.0071(9) O3 .114(2) .0580(10) .0450(10) .0260(10) -.0180(10) -.0044(9) O4 .0720(10) .0343(9) .0572(10) .0146(8) -.0030(9) .0055(7) C1 .0350(10) .0330(10) .0440(10) .0020(10) .0030(10) .0083(10) C2 .0430(10) .0340(10) .0390(10) .0000(10) .0020(10) .0054(9) C3 .0450(10) .0360(10) .0400(10) .0020(10) -.0021(10) .0092(10) C4 .0440(10) .0310(10) .0480(10) .0010(10) .0030(10) .0041(10) C5 .0540(10) .0390(10) .0530(10) -.0060(10) .0070(10) -.0010(10) C6 .062(2) .057(2) .0480(10) -.0100(10) .0040(10) -.0090(10) C7 .060(2) .063(2) .0430(10) -.0080(10) -.0060(10) .0020(10) C8 .0470(10) .0510(10) .0460(10) -.0030(10) -.0040(10) .0070(10) C9 .0370(10) .0380(10) .0420(10) -.0050(10) .0018(10) .0058(10) C10 .0400(10) .0360(10) .0420(10) -.0060(10) .0046(10) .0025(9) C11 .072(2) .0390(10) .068(2) .0050(10) .0080(10) .0140(10) C12 .0540(10) .0390(10) .0440(10) .0080(10) .0030(10) .0040(10) C13 .066(2) .0420(10) .068(2) .0120(10) -.0030(10) .0150(10) 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 C1 ? ? 1.377(2) no O1 C11 ? ? 1.427(3) no C12 O2 ? ? 1.247(3) yes O2 H1A ? ? .89(6) no C12 O3 ? ? 1.270(2) yes O3 H1B ? ? .93(7) no O4 C4 ? ? 1.369(2) no O4 C13 ? ? 1.419(3) no C1 C2 ? ? 1.379(3) no C1 C9 ? ? 1.422(3) no C2 C3 ? ? 1.426(3) no C2 C12 ? ? 1.482(3) no C3 C4 ? ? 1.352(3) no C3 H3 ? ? .9788 no C4 C10 ? ? 1.422(3) no C5 C6 ? ? 1.365(3) no C5 C10 ? ? 1.413(3) no C5 H5 ? ? .9786 no C6 C7 ? ? 1.400(4) no C6 H6 ? ? .9828 no C7 C8 ? ? 1.357(3) no C7 H7 ? ? .9839 no C8 C9 ? ? 1.416(3) no C8 H8 ? ? .9795 no C9 C10 ? ? 1.420(3) no C11 H9 ? ? .9776 no C11 H10 ? ? .9774 no C11 H11 ? ? .9849 no C13 H12 ? ? .9785 no C13 H13 ? ? .9860 no C13 H14 ? ? .9763 no