#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011342.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_2011342 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1117 _journal_page_last 1119 _publ_section_title ; 3-[(2-Hydroxy-1-naphthyl)methyleneamino]benzoic acid ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name "Pavlovi\'c, Gordana" "Matijevi\'c Sosa, Julija" _chemical_name_common 'N-(3-Carboxy-phenyl)-2-hydroxy-1-naphthaldimine' _chemical_formula_sum 'C18 H13 N O3' _chemical_formula_weight 291.29 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.665(2) _cell_length_b 7.4718(11) _cell_length_c 16.2794(15) _cell_angle_alpha 90.00 _cell_angle_beta 106.666(14) _cell_angle_gamma 90.00 _cell_volume 1359.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.423 _diffrn_ambient_temperature 293(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 O1 .79030(14) .0436(2) .47774(9) .0548(5) Uani d . 1 . . O O2 .24254(14) .4589(3) .18395(10) .0564(5) Uani d . 1 . . O O3 .42353(15) .3607(3) .18791(9) .0614(5) Uani d . 1 . . O N1 .59994(16) .1765(3) .49675(11) .0388(5) Uani d . 1 . . N C1 .75524(17) .0632(3) .61407(12) .0337(5) Uani d . 1 . . C C2 .8261(2) .0117(3) .55899(13) .0396(5) Uani d . 1 . . C C3 .9375(2) -.0785(3) .59532(15) .0463(6) Uani d . 1 . . C C4 .9766(2) -.1127(3) .67963(15) .0446(6) Uani d . 1 . . C C5 .9109(2) -.0626(3) .73771(13) .0387(5) Uani d . 1 . . C C6 .9548(2) -.1027(3) .82586(15) .0491(6) Uani d . 1 . . C C7 .8918(2) -.0541(4) .88105(16) .0559(7) Uani d . 1 . . C C8 .7835(2) .0347(4) .85081(15) .0547(7) Uani d . 1 . . C C9 .7373(2) .0737(3) .76472(13) .0453(6) Uani d . 1 . . C C10 .8001(2) .0263(3) .70633(12) .0349(5) Uani d . 1 . . C C11 .6442(2) .1436(3) .57941(13) .0349(5) Uani d . 1 . . C C12 .4908(2) .2591(3) .45271(12) .0338(5) Uani d . 1 . . C C13 .4710(2) .2867(3) .36516(12) .0349(5) Uani d . 1 . . C C14 .3664(2) .3670(3) .31713(12) .0340(5) Uani d . 1 . . C C15 .2809(2) .4187(3) .35610(13) .0389(6) Uani d . 1 . . C C16 .3012(2) .3900(3) .44310(14) .0415(6) Uani d . 1 . . C C17 .4052(2) .3117(3) .49221(14) .0374(5) Uani d . 1 . . C C18 .3484(2) .3942(3) .22361(13) .0390(5) Uani d . 1 . . C H3 .986(2) -.108(3) .5589(15) .054(7) Uiso d . 1 . . H H4 1.050(2) -.176(3) .7008(14) .047(6) Uiso d . 1 . . H H6 1.034(2) -.171(4) .8489(15) .062(7) Uiso d . 1 . . H H7 .923(2) -.087(3) .9400(17) .062(8) Uiso d . 1 . . H H8 .732(2) .069(3) .8882(16) .067(8) Uiso d . 1 . . H H9 .658(2) .132(3) .7449(14) .051(7) Uiso d . 1 . . H H11 .597(2) .175(3) .6147(14) .047(6) Uiso d . 1 . . H H13 .529(2) .251(3) .3374(13) .040(6) Uiso d . 1 . . H H15 .212(2) .468(3) .3224(14) .045(6) Uiso d . 1 . . H H16 .241(2) .424(3) .4698(15) .062(7) Uiso d . 1 . . H H17 .4195(17) .295(3) .5528(14) .041(6) Uiso d . 1 . . H H1N .651(2) .141(3) .4676(14) .050(7) Uiso d . 1 . . H H2O .235(3) .482(4) .127(2) .096(10) 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 O1 .0504(9) .0861(14) .0278(8) .0044(9) .0108(7) -.0027(8) O2 .0507(10) .0880(15) .0287(9) .0164(10) .0086(8) .0137(9) O3 .0488(9) .1066(15) .0312(8) .0050(10) .0155(8) .0041(9) N1 .0368(10) .0498(13) .0286(9) -.0004(9) .0072(8) .0000(9) C1 .0355(11) .0357(12) .0271(10) -.0064(10) .0043(9) -.0022(9) C2 .0412(12) .0490(14) .0285(11) -.0076(11) .0099(10) -.0069(10) C3 .0396(13) .0564(17) .0449(14) -.0009(12) .0156(11) -.0043(12) C4 .0340(13) .0498(15) .0461(14) .0015(11) .0051(11) .0002(12) C5 .0388(12) .0367(13) .0363(11) -.0058(11) .0041(10) -.0009(10) C6 .0467(14) .0531(16) .0409(13) .0007(13) .0021(11) .0084(12) C7 .0631(17) .068(2) .0304(12) .0027(15) .0030(12) .0097(12) C8 .0598(16) .072(2) .0323(12) .0044(15) .0132(12) .0040(12) C9 .0470(14) .0561(16) .0316(12) .0048(12) .0093(10) -.0014(11) C10 .0364(11) .0363(13) .0295(10) -.0047(10) .0053(9) -.0003(9) C11 .0375(12) .0400(13) .0252(10) -.0047(10) .0062(9) -.0012(9) C12 .0341(11) .0347(13) .0286(10) -.0057(10) .0026(9) -.0011(9) C13 .0349(12) .0432(14) .0267(10) -.0041(11) .0088(9) -.0028(10) C14 .0371(11) .0351(12) .0281(10) -.0050(10) .0066(9) -.0005(9) C15 .0376(12) .0467(15) .0311(11) .0036(11) .0076(10) .0011(10) C16 .0433(13) .0479(15) .0363(12) .0026(11) .0164(11) -.0025(11) C17 .0439(13) .0433(14) .0255(11) -.0038(11) .0108(10) -.0018(10) C18 .0391(12) .0495(15) .0277(11) -.0047(11) .0086(10) -.0018(10) 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 O1 C2 . 1.290(2) yes O2 C18 . 1.311(3) no O3 C18 . 1.208(3) no N1 C11 . 1.319(3) yes N1 C12 . 1.411(3) yes C1 C11 . 1.392(3) no C1 C2 . 1.435(3) no C1 C10 . 1.468(3) no C2 C3 . 1.433(3) no C3 C4 . 1.341(3) yes C4 C5 . 1.427(3) no C5 C6 . 1.411(3) no C5 C10 . 1.413(3) no C6 C7 . 1.363(4) no C7 C8 . 1.386(4) no C8 C9 . 1.381(3) no C9 C10 . 1.402(3) no C12 C17 . 1.390(3) no C12 C13 . 1.392(3) no C13 C14 . 1.383(3) no C14 C15 . 1.382(3) no C14 C18 . 1.490(3) no C15 C16 . 1.384(3) no C16 C17 . 1.377(3) no O2 H2O . .92(3) no N1 H1N . .90(2) no C3 H3 . .96(2) no C4 H4 . .95(2) no C6 H6 . 1.03(3) no C7 H7 . .96(3) no C8 H8 . 1.00(2) no C9 H9 . .99(2) no C11 H11 . .93(2) no C13 H13 . .96(2) no C15 H15 . .91(2) no C16 H16 . .96(2) no C17 H17 . .96(2) no _cod_database_code 2011342