#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011260.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_2011260 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e350 _journal_page_last e351 _publ_section_title ; 7-Methoxy-3-(salicylideneamino)coumarin ; loop_ _publ_author_name 'Khoo, Lian Ee' 'Zhang, Yiqun' 'Ng, Seik Weng' _chemical_formula_moiety C17H13NO4 _chemical_formula_sum 'C17 H13 N O4' _chemical_formula_weight 295.28 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 6.6600(10) _cell_length_b 31.984(8) _cell_length_c 7.123(2) _cell_angle_alpha 90.00 _cell_angle_beta 114.93(2) _cell_angle_gamma 90.00 _cell_volume 1375.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.425 _diffrn_ambient_temperature 298(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 1.1196(3) .21420(10) .7412(4) .0420(10) Uani d . 1 . . O O2 1.2663(4) .27570(10) .7495(5) .0570(10) Uani d . 1 . . O O3 .8488(4) .07680(10) .7442(4) .0550(10) Uani d . 1 . . O O4 .6349(5) .37850(10) .8008(5) .0620(10) Uani d . 1 . . O N1 .8780(4) .31800(10) .7586(4) .0370(10) Uani d . 1 . . N C1 .9576(5) .39000(10) .7389(5) .0400(10) Uani d . 1 . . C C2 .7764(6) .40490(10) .7712(5) .0460(10) Uani d . 1 . . C C3 .7418(7) .44730(10) .7733(6) .0590(10) Uani d . 1 . . C C4 .8810(7) .47530(10) .7440(6) .0590(10) Uani d . 1 . . C C5 1.0596(6) .46150(10) .7103(6) .0560(10) Uani d . 1 . . C C6 1.0964(6) .41930(10) .7081(5) .0490(10) Uani d . 1 . . C C7 1.0050(5) .34620(10) .7364(5) .0410(10) Uani d . 1 . . C C8 1.1100(5) .25700(10) .7495(5) .0390(10) Uani d . 1 . . C C9 .9126(5) .27510(10) .7584(4) .0350(10) Uani d . 1 . . C C10 .7575(5) .24940(10) .7712(5) .0370(10) Uani d . 1 . . C C11 .7766(5) .20500(10) .7683(5) .0360(10) Uani d . 1 . . C C12 .9594(5) .18820(10) .7502(5) .0360(10) Uani d . 1 . . C C13 .9919(5) .14610(10) .7396(5) .0420(10) Uani d . 1 . . C C14 .8375(5) .11900(10) .7512(5) .0410(10) Uani d . 1 . . C C15 .6499(6) .13470(10) .7704(5) .0450(10) Uani d . 1 . . C C16 .6213(5) .17660(10) .7782(5) .0420(10) Uani d . 1 . . C C17 1.0282(6) .05970(10) .7112(7) .0600(10) Uani d . 1 . . C H3 .6217 .4570 .7950 .088 Uiso calc R 1 . . H H4 .6690 .3543 .7891 .093 Uiso calc R 1 . . H H4a .8552 .5038 .7468 .089 Uiso calc R 1 . . H H5 1.1537 .4806 .6893 .084 Uiso calc R 1 . . H H6 1.2167 .4099 .6856 .074 Uiso calc R 1 . . H H7 1.1297 .3380 .7184 .061 Uiso calc R 1 . . H H10 .6349 .2609 .7823 .055 Uiso calc R 1 . . H H13 1.1156 .1360 .7248 .063 Uiso calc R 1 . . H H15 .5451 .1164 .7777 .068 Uiso calc R 1 . . H H16 .4961 .1866 .7903 .064 Uiso calc R 1 . . H H17a 1.0332 .0724 .5911 .090 Uiso calc R 1 . . H H17b 1.0081 .0301 .6904 .090 Uiso calc R 1 . . H H17c 1.1644 .0652 .8299 .090 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 O1 .0290(10) .0440(10) .0570(10) .0050(10) .0220(10) -.0010(10) O2 .0360(10) .055(2) .088(2) .0020(10) .0350(10) .0050(10) O3 .053(2) .0430(10) .070(2) .0020(10) .0260(10) .0020(10) O4 .060(2) .050(2) .094(2) .0080(10) .051(2) .008(2) N1 .0330(10) .042(2) .037(2) .0060(10) .0140(10) .0000(10) C1 .038(2) .046(2) .032(2) .0010(10) .0110(10) -.0010(10) C2 .048(2) .045(2) .049(2) .001(2) .025(2) .001(2) C3 .067(3) .050(2) .070(3) .011(2) .039(2) .001(2) C4 .071(3) .037(2) .068(3) .003(2) .028(2) -.002(2) C5 .053(2) .048(2) .056(2) -.011(2) .014(2) .003(2) C6 .041(2) .053(2) .049(2) -.003(2) .014(2) .000(2) C7 .031(2) .051(2) .040(2) .008(2) .0140(10) .0020(10) C8 .028(2) .048(2) .038(2) .0040(10) .0130(10) .0000(10) C9 .029(2) .044(2) .028(2) .0080(10) .0090(10) .0010(10) C10 .030(2) .046(2) .036(2) .0050(10) .0160(10) -.0030(10) C11 .0260(10) .051(2) .031(2) .0050(10) .0120(10) .0030(10) C12 .0250(10) .048(2) .034(2) .0010(10) .0110(10) .0000(10) C13 .032(2) .049(2) .045(2) .009(2) .0160(10) .001(2) C14 .039(2) .046(2) .035(2) .002(2) .0110(10) .0030(10) C15 .038(2) .054(2) .045(2) -.004(2) .019(2) .004(2) C16 .032(2) .054(2) .045(2) .002(2) .0200(10) .004(2) C17 .053(2) .048(2) .075(3) .009(2) .022(2) -.010(2) 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 C12 . 1.375(4) yes O1 C8 . 1.374(4) yes O2 C8 . 1.201(4) yes O3 C14 . 1.354(4) yes O3 C17 . 1.420(4) yes O4 C2 . 1.348(4) yes N1 C7 . 1.292(4) yes N1 C9 . 1.390(4) yes C1 C6 . 1.395(5) yes C1 C2 . 1.403(5) yes C1 C7 . 1.438(5) yes C2 C3 . 1.375(5) yes C3 C4 . 1.368(6) yes C4 C5 . 1.381(6) yes C5 C6 . 1.375(5) yes C8 C9 . 1.462(4) yes C9 C10 . 1.355(4) yes C10 C11 . 1.426(4) yes C11 C12 . 1.385(4) yes C11 C16 . 1.401(4) yes C12 C13 . 1.373(5) yes C13 C14 . 1.373(5) yes C14 C15 . 1.406(5) yes C15 C16 . 1.357(5) yes O4 H4 . .8200 no C3 H3 . .9300 no C4 H4a . .9300 no C5 H5 . .9300 no C6 H6 . .9300 no C7 H7 . .9300 no C10 H10 . .9300 no C13 H13 . .9300 no C15 H15 . .9300 no C16 H16 . .9300 no C17 H17a . .9600 no C17 H17b . .9600 no C17 H17c . .9600 no