#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200180.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_2200180 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o180 _journal_page_last o181 _publ_section_title ; 5-(1,3-Benzothiazol-2-yliminomethyl)-2,2-dimethyl-1,3-dioxane-4,6-dione ; loop_ _publ_author_name 'Cannon, Debbie' 'Quesada, Antonio' 'Quiroga, Jairo' 'Insuasty, Braulio' 'Abonia, Rodrigo' "Hern\'andez, Pedro" 'Cobo, Justo' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Low, John Nicolson' _chemical_formula_moiety 'C14 H12 N2 O4 S' _chemical_formula_sum 'C14 H12 N2 O4 S' _chemical_formula_weight 304.32 _chemical_melting_point 480 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 6.3459(13) _cell_length_b 19.235(4) _cell_length_c 11.144(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.07(3) _cell_angle_gamma 90.00 _cell_volume 1325.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.526 _diffrn_ambient_temperature 150.0(10) 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 1.30516(18) .33588(5) 1.01481(10) .0176(3) Uani d . 1 . . O C2 1.2845(3) .26447(8) 1.05018(14) .0160(3) Uani d . 1 . . C C21 1.4987(3) .22996(9) 1.05657(16) .0214(4) Uani d . 1 . . C C22 1.2121(3) .26217(9) 1.17025(14) .0211(4) Uani d . 1 . . C O3 1.13153(17) .22842(6) .95487(10) .0175(3) Uani d . 1 . . O C4 .9419(3) .25966(8) .90183(14) .0164(3) Uani d . 1 . . C O41 .80048(19) .22442(6) .83965(11) .0232(3) Uani d . 1 . . O C5 .9286(2) .33450(8) .92197(14) .0155(3) Uani d . 1 . . C C6 1.1201(2) .37333(8) .97893(13) .0149(3) Uani d . 1 . . C O61 1.12713(19) .43617(6) .99149(10) .0200(3) Uani d . 1 . . O C51 .7346(3) .36591(8) .87199(14) .0164(3) Uani d . 1 . . C N51 .6866(2) .43317(7) .87370(12) .0166(3) Uani d . 1 . . N S51 .41125(6) .54339(2) .82927(4) .01825(14) Uani d . 1 . . S C52 .4810(3) .45697(8) .81356(14) .0159(3) Uani d . 1 . . C N53 .3390(2) .41683(7) .74643(12) .0178(3) Uani d . 1 . . N C54 .1509(3) .45444(8) .70129(15) .0166(3) Uani d . 1 . . C C55 -.0374(3) .42851(9) .62415(15) .0226(4) Uani d . 1 . . C C56 -.2110(3) .47256(10) .58642(17) .0259(4) Uani d . 1 . . C C57 -.2004(3) .54215(9) .62270(17) .0254(4) Uani d . 1 . . C C58 -.0151(3) .56924(9) .69764(15) .0206(4) Uani d . 1 . . C C59 .1594(3) .52439(8) .73635(14) .0164(3) Uani d . 1 . . C H21A 1.4915 .1815 1.0824 .032 Uiso calc R 1 . . H H21B 1.6113 .2545 1.1163 .032 Uiso calc R 1 . . H H21C 1.5332 .2314 .9752 .032 Uiso calc R 1 . . H H22A 1.0651 .2809 1.1577 .032 Uiso calc R 1 . . H H22B 1.3105 .2902 1.2321 .032 Uiso calc R 1 . . H H22C 1.2136 .2140 1.1989 .032 Uiso calc R 1 . . H H51A .6212 .3362 .8314 .020 Uiso calc R 1 . . H H51 .7842 .4628 .9126 .020 Uiso calc R 1 . . H H55 -.0456 .3814 .5982 .027 Uiso calc R 1 . . H H56 -.3404 .4552 .5347 .031 Uiso calc R 1 . . H H57 -.3226 .5714 .5954 .030 Uiso calc R 1 . . H H58 -.0069 .6167 .7219 .025 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 .0176(5) .0113(6) .0220(6) -.0004(4) .0004(5) .0039(4) C2 .0187(8) .0103(7) .0171(8) .0001(6) .0000(6) .0000(6) C21 .0202(8) .0186(8) .0240(9) .0030(7) .0017(7) .0011(7) C22 .0298(9) .0161(8) .0171(8) .0022(7) .0047(7) .0017(6) O3 .0193(6) .0114(6) .0196(6) .0014(4) -.0002(5) -.0022(4) C4 .0180(8) .0146(8) .0163(8) .0018(6) .0035(6) .0004(6) O41 .0215(6) .0173(6) .0278(6) -.0006(5) -.0010(5) -.0078(5) C5 .0183(8) .0126(8) .0147(7) .0005(6) .0015(6) -.0006(6) C6 .0190(8) .0135(8) .0124(7) .0008(6) .0038(6) .0017(6) O61 .0237(6) .0104(6) .0242(6) -.0010(4) .0021(5) -.0006(4) C51 .0184(7) .0147(8) .0154(7) -.0001(6) .0019(6) -.0010(6) N51 .0172(7) .0129(7) .0177(7) .0006(5) -.0001(5) -.0008(5) S51 .0188(2) .0114(2) .0221(2) .00052(14) -.00051(16) -.00246(14) C52 .0202(8) .0120(8) .0151(8) .0004(6) .0030(6) .0005(6) N53 .0198(7) .0138(7) .0181(7) .0014(5) .0004(5) -.0009(5) C54 .0195(8) .0142(8) .0156(8) .0010(6) .0029(6) .0019(6) C55 .0254(9) .0165(8) .0232(9) -.0009(7) -.0004(7) -.0013(7) C56 .0194(8) .0270(9) .0265(9) -.0021(7) -.0046(7) .0022(7) C57 .0195(8) .0264(10) .0276(9) .0060(7) .0000(7) .0060(7) C58 .0236(8) .0147(8) .0233(8) .0037(7) .0047(7) .0009(7) C59 .0181(8) .0154(8) .0150(8) .0001(6) .0026(6) -.0002(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 O1 C6 . 1.3583(18) no O1 C2 . 1.4430(18) no C2 O3 . 1.4439(18) no C2 C21 . 1.500(2) no C2 C22 . 1.511(2) no C21 H21A . .9800 no C21 H21B . .9800 no C21 H21C . .9800 no C22 H22A . .9800 no C22 H22B . .9800 no C22 H22C . .9800 no O3 C4 . 1.3555(18) no C4 O41 . 1.2097(18) no C4 C5 . 1.462(2) no C5 C51 . 1.371(2) no C5 C6 . 1.445(2) no C6 O61 . 1.2164(19) no C51 N51 . 1.330(2) yes C51 H51A . .9500 no N51 C52 . 1.402(2) yes N51 H51 . .8800 no S51 C59 . 1.7355(16) yes S51 C52 . 1.7391(15) yes C52 N53 . 1.290(2) yes N53 C54 . 1.389(2) yes C54 C55 . 1.397(2) no C54 C59 . 1.399(2) no C55 C56 . 1.378(2) no C55 H55 . .9500 no C56 C57 . 1.395(3) no C56 H56 . .9500 no C57 C58 . 1.381(2) no C57 H57 . .9500 no C58 C59 . 1.393(2) no C58 H58 . .9500 no