#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200921.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_2200921 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o57 _journal_page_last o58 _publ_section_title ; 5-[(6-Chloro-[1,3]benzothiazol-2-ylamino)methylene]-2,2-dimethyl-[1,3]dioxane- 4,6-dione ; _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 'Low, John Nicolson' 'Cobo, Justo' 'Nogueras, Manuel' "S\'anchez, Adolfo" "Hern\'andez, Pedro" 'Quiroga, Jairo' _chemical_formula_moiety 'C14 H11 Cl N2 O4 S' _chemical_formula_sum 'C14 H11 Cl N2 O4 S' _chemical_formula_iupac 'C14 H11 Cl N2 O4 S' _chemical_formula_weight 338.76 _chemical_melting_point 524K _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 5.3389(4) _cell_length_b 28.583(2) _cell_length_c 9.8618(8) _cell_angle_alpha 90.00 _cell_angle_beta 109.178(4) _cell_angle_gamma 90.00 _cell_volume 1421.41(19) _cell_formula_units_Z 4 _cell_measurement_temperature 120.0(10) _exptl_crystal_density_diffrn 1.583 _diffrn_ambient_temperature 120.0(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 S1 .50857(17) -.02167(3) .82323(11) .0234(3) Uani d . 1 . . S C2 .7535(7) .01394(13) .7970(4) .0205(9) Uani d . 1 . . C N21 .8452(5) .05151(10) .8920(3) .0233(8) Uani d . 1 . . N C22 1.0219(6) .08347(12) .8797(4) .0196(9) Uani d . 1 . . C O11 1.3791(4) .18811(9) 1.0377(3) .0236(6) Uani d . 1 . . O C12 1.1915(7) .20408(13) 1.1032(4) .0237(10) Uani d . 1 . . C C121 1.3431(7) .23615(14) 1.2231(4) .0408(12) Uani d . 1 . . C C122 .9566(7) .22650(13) .9937(4) .0321(11) Uani d . 1 . . C O13 1.1038(5) .16556(9) 1.1721(3) .0265(7) Uani d . 1 . . O C14 1.0195(7) .12659(13) 1.0921(4) .0227(10) Uani d . 1 . . C O14 .8806(5) .09885(9) 1.1311(3) .0278(7) Uani d . 1 . . O C15 1.1109(6) .12006(12) .9711(4) .0185(9) Uani d . 1 . . C C16 1.3155(7) .14992(13) .9496(4) .0208(9) Uani d . 1 . . C O16 1.4352(5) .14314(8) .8677(3) .0279(7) Uani d . 1 . . O N3 .8400(5) .00484(10) .6939(3) .0193(8) Uani d . 1 . . N C3A .7079(6) -.03472(13) .6214(4) .0213(9) Uani d . 1 . . C C4 .7513(7) -.05519(13) .5031(4) .0217(9) Uani d . 1 . . C C5 .6086(7) -.09474(13) .4429(4) .0253(10) Uani d . 1 . . C C6 .4247(7) -.11302(13) .5011(4) .0216(9) Uani d . 1 . . C Cl6 .24393(19) -.16248(3) .41996(11) .0335(3) Uani d . 1 . . Cl C7 .3772(6) -.09389(13) .6180(4) .0190(9) Uani d . 1 . . C C7A .5227(7) -.05422(12) .6769(4) .0190(9) Uani d . 1 . . C H21 .7834 .0544 .9640 .028 Uiso calc R 1 . . H H22 1.0887 .0802 .8020 .024 Uiso calc R 1 . . H H12D 1.4930 .2192 1.2895 .061 Uiso calc R 1 . . H H12E 1.2258 .2472 1.2748 .061 Uiso calc R 1 . . H H12F 1.4092 .2630 1.1833 .061 Uiso calc R 1 . . H H12A 1.0152 .2540 .9528 .048 Uiso calc R 1 . . H H12B .8279 .2361 1.0398 .048 Uiso calc R 1 . . H H12C .8735 .2040 .9171 .048 Uiso calc R 1 . . H H4 .8770 -.0422 .4643 .026 Uiso calc R 1 . . H H5 .6360 -.1093 .3623 .030 Uiso calc R 1 . . H H7 .2517 -.1071 .6565 .023 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 S1 .0268(6) .0237(6) .0213(6) -.0030(4) .0101(4) -.0008(5) C2 .021(2) .021(2) .021(2) .0008(17) .0090(18) -.0018(19) N21 .0256(18) .0274(19) .020(2) -.0014(15) .0119(15) .0026(16) C22 .018(2) .022(2) .022(2) .0045(17) .0114(17) .0082(19) O11 .0258(15) .0235(16) .0243(16) -.0049(12) .0120(12) -.0067(14) C12 .031(2) .026(2) .020(2) -.0049(18) .0161(19) -.005(2) C121 .055(3) .036(3) .043(3) -.016(2) .032(2) -.015(2) C122 .034(2) .026(2) .041(3) .0015(19) .018(2) .001(2) O13 .0385(16) .0258(16) .0175(15) -.0063(13) .0124(12) -.0018(14) C14 .021(2) .021(2) .023(3) .0024(18) .0024(18) .002(2) O14 .0325(16) .0332(18) .0198(16) -.0052(13) .0113(12) .0055(14) C15 .024(2) .015(2) .017(2) .0007(17) .0070(17) .0002(19) C16 .020(2) .021(2) .020(2) .0032(18) .0046(18) .003(2) O16 .0309(16) .0318(17) .0287(18) -.0043(13) .0203(14) -.0070(14) N3 .0190(18) .0162(18) .024(2) .0010(13) .0088(15) .0023(16) C3A .020(2) .021(2) .021(2) .0042(17) .0036(18) .0054(19) C4 .024(2) .024(2) .021(2) .0024(17) .0122(17) .007(2) C5 .034(2) .023(2) .019(2) .0082(19) .0085(19) .001(2) C6 .029(2) .017(2) .018(2) .0009(17) .0070(18) .0023(19) Cl6 .0460(7) .0263(6) .0299(7) -.0094(5) .0147(5) -.0065(5) C7 .023(2) .023(2) .018(2) -.0007(17) .0147(17) .0065(19) C7A .021(2) .019(2) .018(2) .0009(17) .0086(17) .0006(19) 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 S1 C7A . 1.740(4) no S1 C2 . 1.742(4) no C2 N3 . 1.274(4) no C2 N21 . 1.403(4) no N21 C22 . 1.347(4) no N21 H21 . .8800 no C22 C15 . 1.360(5) no C22 H22 . .9500 no O11 C16 . 1.367(4) no O11 C12 . 1.433(4) no C12 O13 . 1.450(4) no C12 C122 . 1.503(5) no C12 C121 . 1.505(5) no C121 H12D . .9800 no C121 H12E . .9800 no C121 H12F . .9800 no C122 H12A . .9800 no C122 H12B . .9800 no C122 H12C . .9800 no O13 C14 . 1.354(4) no C14 O14 . 1.230(4) no C14 C15 . 1.443(5) no C15 C16 . 1.456(5) no C16 O16 . 1.199(4) no N3 C3A . 1.399(4) no C3A C4 . 1.391(5) no C3A C7A . 1.394(5) no C4 C5 . 1.383(5) no C4 H4 . .9500 no C5 C6 . 1.392(5) no C5 H5 . .9500 no C6 C7 . 1.372(5) no C6 Cl6 . 1.750(4) no C7 C7A . 1.389(5) no C7 H7 . .9500 no