#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011967.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_2011967 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 611 _journal_page_last 613 _publ_section_title ; 5-Cyanotropolone and 5-nitrotropolone ; loop_ _publ_author_name 'Kubo, Kanji' 'Yamamoto, Emi' 'Mori, Akira' _chemical_formula_moiety 'C7 H5 N O4' _chemical_formula_sum 'C7 H5 N O4' _chemical_formula_weight 167.12 _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 7.5701(10) _cell_length_b 14.496(3) _cell_length_c 6.4945(7) _cell_angle_alpha 90.751(14) _cell_angle_beta 104.796(8) _cell_angle_gamma 94.410(13) _cell_volume 686.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.617 _diffrn_ambient_temperature 296(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 N1 -.25178(18) .30941(10) .1946(2) .0470(3) Uani d . 1 . . N O1 .28301(16) .47812(9) .94339(18) .0542(3) Uani d . 1 . . O O2 .48839(15) .43210(10) .70233(19) .0569(3) Uani d . 1 . . O H2 .5094 .4555 .8227 .085 Uiso calc R 1 . . H O3 -.23379(19) .28045(13) .0255(2) .0798(5) Uani d . 1 . . O O4 -.40023(17) .31145(12) .2321(2) .0768(5) Uani d . 1 . . O C1 .1988(2) .43735(10) .7734(2) .0379(3) Uani d . 1 . . C C2 .30936(19) .41137(11) .6274(2) .0390(3) Uani d . 1 . . C C3 .2522(2) .37069(11) .4275(2) .0408(3) Uani d . 1 . . C H3 .3455 .3612 .3620 .049 Uiso calc R 1 . . H C4 .0752(2) .34116(10) .3061(2) .0380(3) Uani d . 1 . . C H4 .0671 .3158 .1714 .046 Uiso calc R 1 . . H C5 -.08634(19) .34488(10) .3604(2) .0358(3) Uani d . 1 . . C C6 -.1194(2) .37814(10) .5509(2) .0390(3) Uani d . 1 . . C H6 -.2410 .3724 .5577 .047 Uiso calc R 1 . . H C7 .0037(2) .41758(11) .7260(2) .0396(3) Uani d . 1 . . C H7 -.0479 .4349 .8347 .048 Uiso calc R 1 . . H N11 .13714(17) .18383(9) .7945(2) .0407(3) Uani d . 1 . . N O11 .31610(16) .02160(9) .05243(17) .0510(3) Uani d . 1 . . O O12 .63329(15) .08343(10) .28423(19) .0543(3) Uani d . 1 . . O H12 .5973 .0556 .1685 .081 Uiso calc R 1 . . H O13 -.02239(17) .15694(10) .7807(2) .0636(4) Uani d . 1 . . O O14 .22838(18) .23618(9) .9379(2) .0575(4) Uani d . 1 . . O C11 .31226(19) .06151(10) .2222(2) .0369(3) Uani d . 1 . . C C12 .49053(19) .09777(11) .3617(2) .0388(3) Uani d . 1 . . C C13 .52839(19) .14325(11) .5555(2) .0426(4) Uani d . 1 . . C H13 .6519 .1609 .6151 .051 Uiso calc R 1 . . H C14 .4102(2) .16753(10) .6789(2) .0387(3) Uani d . 1 . . C H14 .4652 .1985 .8084 .046 Uiso calc R 1 . . H C15 .22434(19) .15096(9) .6306(2) .0338(3) Uani d . 1 . . C C16 .10273(18) .10841(10) .4486(2) .0368(3) Uani d . 1 . . C H16 -.0207 .1052 .4476 .044 Uiso calc R 1 . . H C17 .14100(19) .07114(11) .2729(2) .0396(3) Uani d . 1 . . C H17 .0384 .0480 .1678 .048 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 N1 .0367(7) .0564(8) .0448(7) -.0021(6) .0076(6) -.0126(6) O1 .0455(6) .0709(8) .0417(6) .0002(5) .0053(5) -.0168(5) O2 .0321(6) .0888(9) .0468(7) .0026(6) .0064(5) -.0165(6) O3 .0514(8) .1265(13) .0560(8) -.0107(8) .0112(6) -.0454(8) O4 .0333(6) .1205(13) .0739(9) -.0065(7) .0144(6) -.0332(9) C1 .0394(7) .0410(8) .0325(7) .0047(6) .0078(6) -.0023(6) C2 .0293(6) .0474(8) .0404(8) .0061(6) .0082(6) .0004(6) C3 .0324(7) .0537(9) .0396(7) .0088(6) .0137(6) -.0049(6) C4 .0374(7) .0443(8) .0336(7) .0064(6) .0109(6) -.0069(6) C5 .0320(7) .0383(7) .0360(7) .0022(5) .0072(5) -.0049(6) C6 .0332(7) .0464(8) .0402(7) .0033(6) .0149(6) -.0038(6) C7 .0391(7) .0476(8) .0354(7) .0041(6) .0156(6) -.0050(6) N11 .0404(7) .0466(7) .0370(6) .0103(5) .0118(5) -.0059(5) O11 .0456(6) .0713(8) .0372(6) .0120(5) .0111(5) -.0135(5) O12 .0345(6) .0798(9) .0508(7) .0045(5) .0162(5) -.0179(6) O13 .0396(6) .0951(10) .0600(8) .0035(6) .0219(6) -.0199(7) O14 .0568(7) .0658(8) .0497(7) .0027(6) .0154(6) -.0263(6) C11 .0353(7) .0445(8) .0307(7) .0068(6) .0073(5) -.0025(6) C12 .0303(7) .0471(8) .0407(7) .0060(6) .0116(6) -.0010(6) C13 .0271(6) .0548(9) .0433(8) .0005(6) .0055(6) -.0089(7) C14 .0345(7) .0454(8) .0336(7) .0022(6) .0050(5) -.0083(6) C15 .0338(7) .0366(7) .0323(7) .0055(5) .0101(5) -.0035(5) C16 .0275(6) .0453(8) .0372(7) .0034(5) .0079(5) -.0044(6) C17 .0310(7) .0512(8) .0336(7) .0011(6) .0040(5) -.0089(6) 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 N1 O4 . 1.2117(18) yes N1 O3 . 1.2139(18) yes N1 C5 . 1.4800(19) yes O1 C1 . 1.2411(17) yes O2 C2 . 1.3268(18) yes O2 H2 . .8200 ? C1 C7 . 1.435(2) yes C1 C2 . 1.478(2) yes C2 C3 . 1.370(2) yes C3 C4 . 1.401(2) yes C3 H3 . .9300 ? C4 C5 . 1.361(2) yes C4 H4 . .9300 ? C5 C6 . 1.4096(19) yes C6 C7 . 1.359(2) yes C6 H6 . .9300 ? C7 H7 . .9300 ? N11 O13 . 1.2205(17) yes N11 O14 . 1.2220(17) yes N11 C15 . 1.4796(17) yes O11 C11 . 1.2463(17) yes O12 C12 . 1.3317(17) yes O12 H12 . .8200 ? C11 C17 . 1.433(2) yes C11 C12 . 1.474(2) yes C12 C13 . 1.366(2) yes C13 C14 . 1.405(2) yes C13 H13 . .9300 ? C14 C15 . 1.3626(19) yes C14 H14 . .9300 ? C15 C16 . 1.4012(19) yes C16 C17 . 1.3620(19) yes C16 H16 . .9300 ? C17 H17 . .9300 ? _cod_database_code 2011967