#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200694.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_2200694 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1070 _journal_page_last o1072 _publ_section_title ; 1-Acetyl-3-(benzofuran-3-yl)-1,2-dihydro-3-hydroxy-2-oxo-3H-indole ; loop_ _publ_author_name 'Anwar Usman' 'Ibrahim Abdul Razak' 'Hoong-Kun Fun' 'Suchada Chantrapromma' 'Yan Zhang' 'Jian-Hua Xu' _chemical_formula_moiety 'C18 H13 N O4' _chemical_formula_sum 'C18 H13 N O4' _chemical_formula_weight 307.29 _chemical_melting_point 383K _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5900(6) _cell_length_b 9.6858(8) _cell_length_c 10.4040(9) _cell_angle_alpha 74.141(2) _cell_angle_beta 83.650(2) _cell_angle_gamma 78.772(2) _cell_volume 720.30(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.417 _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 1.0255(3) .3011(3) 1.0070(3) .0569(8) Uani d . 1 . . O O2 .4559(3) .3894(3) .8736(3) .0524(8) Uani d . 1 . . O O3 .6435(4) .1983(3) .7059(3) .0546(8) Uani d . 1 . . O O4 .7760(4) .4837(3) .3466(3) .0630(8) Uani d . 1 . . O N1 .7128(4) .4195(3) .5713(3) .0392(7) Uani d . 1 . . N C1 .9184(5) .3920(4) .9110(4) .0506(10) Uani d . 1 . . C H1A .9451 .4803 .8575 .061 Uiso calc R 1 . . H C2 .9391(5) .1833(4) 1.0637(4) .0430(9) Uani d . 1 . . C C3 1.0016(5) .0626(4) 1.1637(4) .0504(10) Uani d . 1 . . C H3A 1.1098 .0536 1.2020 .061 Uiso calc R 1 . . H C4 .8961(5) -.0433(4) 1.2039(4) .0507(10) Uani d . 1 . . C H4A .9339 -.1269 1.2705 .061 Uiso calc R 1 . . H C5 .7330(5) -.0281(4) 1.1466(4) .0528(10) Uani d . 1 . . C H5A .6637 -.1013 1.1770 .063 Uiso calc R 1 . . H C6 .6719(5) .0930(4) 1.0462(4) .0468(10) Uani d . 1 . . C H6A .5636 .1021 1.0082 .056 Uiso calc R 1 . . H C7 .7794(5) .2016(3) 1.0034(3) .0387(9) Uani d . 1 . . C C8 .7680(4) .3392(3) .9021(3) .0380(9) Uani d . 1 . . C C9 .6267(5) .4061(3) .8034(3) .0399(9) Uani d . 1 . . C C10 .6608(4) .3223(4) .6925(3) .0373(9) Uani d . 1 . . C C11 .6940(4) .5627(3) .5910(3) .0373(9) Uani d . 1 . . C C12 .7191(5) .6924(4) .4996(4) .0508(10) Uani d . 1 . . C H12A .7554 .6959 .4106 .061 Uiso calc R 1 . . H C13 .6877(5) .8172(4) .5461(4) .0535(11) Uani d . 1 . . C H13A .7026 .9057 .4864 .064 Uiso calc R 1 . . H C14 .6362(5) .8138(4) .6761(4) .0533(11) Uani d . 1 . . C H14A .6147 .8996 .7035 .064 Uiso calc R 1 . . H C15 .6154(5) .6839(4) .7678(4) .0507(10) Uani d . 1 . . C H15A .5839 .6809 .8574 .061 Uiso calc R 1 . . H C16 .6420(4) .5586(3) .7243(3) .0385(9) Uani d . 1 . . C C17 .7630(5) .3847(4) .4477(4) .0447(9) Uani d . 1 . . C C18 .7987(6) .2292(4) .4452(4) .0650(12) Uani d . 1 . . C H18A .8736 .1732 .5165 .097 Uiso calc R 1 . . H H18B .8588 .2201 .3609 .097 Uiso calc R 1 . . H H18C .6869 .1938 .4564 .097 Uiso calc R 1 . . H H2A .359(5) .447(3) .818(4) .056(11) 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 .0574(17) .0555(16) .067(2) -.0260(13) -.0204(15) -.0133(13) O2 .0431(15) .0678(18) .0403(17) -.0134(13) .0023(13) -.0030(13) O3 .079(2) .0406(15) .0519(18) -.0261(13) -.0107(15) -.0112(12) O4 .082(2) .0761(19) .0350(17) -.0253(16) .0035(15) -.0157(15) N1 .0486(18) .0426(17) .0289(17) -.0168(14) -.0009(14) -.0080(13) C1 .059(2) .046(2) .052(3) -.0161(19) -.018(2) -.0096(18) C2 .049(2) .046(2) .040(2) -.0130(17) -.0072(18) -.0168(17) C3 .057(2) .055(2) .041(2) -.003(2) -.017(2) -.0135(18) C4 .065(3) .044(2) .037(2) -.0015(19) -.004(2) -.0043(17) C5 .059(2) .050(2) .046(2) -.0138(19) .000(2) -.0052(18) C6 .049(2) .047(2) .044(2) -.0167(17) -.0023(19) -.0073(18) C7 .048(2) .0396(19) .031(2) -.0094(16) -.0061(17) -.0104(15) C8 .045(2) .044(2) .030(2) -.0149(17) -.0035(16) -.0123(15) C9 .049(2) .046(2) .026(2) -.0151(17) .0042(17) -.0089(16) C10 .0347(19) .042(2) .040(2) -.0082(16) -.0092(16) -.0146(16) C11 .0384(19) .040(2) .038(2) -.0170(16) -.0032(17) -.0099(16) C12 .067(3) .050(2) .038(2) -.029(2) .0031(19) -.0043(18) C13 .066(3) .041(2) .053(3) -.0220(19) .000(2) -.0044(19) C14 .055(2) .043(2) .066(3) -.0087(18) -.009(2) -.018(2) C15 .061(3) .047(2) .049(3) -.0110(19) -.003(2) -.0195(19) C16 .043(2) .038(2) .038(2) -.0111(16) -.0035(17) -.0119(16) C17 .040(2) .064(2) .036(2) -.0160(18) -.0041(18) -.0172(19) C18 .079(3) .070(3) .055(3) -.015(2) .005(2) -.032(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 C1 . 1.362(4) yes O1 C2 . 1.385(4) yes O2 C9 . 1.430(4) yes O2 H2A . .97(3) ? O3 C10 . 1.202(4) ? O4 C17 . 1.224(4) ? N1 C17 . 1.411(5) yes N1 C10 . 1.420(4) yes N1 C11 . 1.434(4) ? C1 C8 . 1.360(5) yes C1 H1A . .9300 ? C2 C3 . 1.379(5) ? C2 C7 . 1.385(4) ? C3 C4 . 1.371(5) ? C3 H3A . .9300 ? C4 C5 . 1.398(5) ? C4 H4A . .9300 ? C5 C6 . 1.381(5) ? C5 H5A . .9300 ? C6 C7 . 1.403(5) ? C6 H6A . .9300 ? C7 C8 . 1.450(4) yes C8 C9 . 1.494(5) yes C9 C16 . 1.502(4) yes C9 C10 . 1.556(5) yes C11 C12 . 1.386(4) ? C11 C16 . 1.391(5) ? C12 C13 . 1.391(5) ? C12 H12A . .9300 ? C13 C14 . 1.359(6) ? C13 H13A . .9300 ? C14 C15 . 1.381(5) ? C14 H14A . .9300 ? C15 C16 . 1.379(5) ? C15 H15A . .9300 ? C17 C18 . 1.484(5) ? C18 H18A . .9600 ? C18 H18B . .9600 ? C18 H18C . .9600 ? _cod_database_code 2200694