#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012368.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_2012368 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1454 _journal_page_last 1456 _publ_section_title ; Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides ; loop_ _publ_author_name 'Gzella, Andrzej' 'Rozwadowska, Maria D.' 'Sulima, Agnieszka' _chemical_formula_moiety 'C13 H15 N O4 S' _chemical_formula_sum 'C13 H15 N O4 S' _chemical_formula_iupac 'C13 H15 N O4 S' _chemical_formula_weight 281.32 _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 19.967(2) _cell_length_b 7.5484(9) _cell_length_c 9.1666(13) _cell_angle_alpha 90.00 _cell_angle_beta 102.967(11) _cell_angle_gamma 90.00 _cell_volume 1346.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.388 _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 S1 .13739(3) .30932(7) .08402(6) .0381(2) Uani d . 1 . . S C2 .04978(12) .2658(3) -.0144(3) .0394(5) Uani d . 1 . . C H2A .0199 .2591 .0556 .047 Uiso calc . 1 . . H H2B .0333 .3595 -.0859 .047 Uiso calc . 1 . . H C3 .05037(11) .0913(3) -.0942(2) .0372(5) Uani d . 1 . . C N4 .10504(10) -.0061(2) -.0283(2) .0382(4) Uani d . 1 . . N C5 .12147(14) -.1796(3) -.0795(3) .0486(6) Uani d . 1 . . C H5A .0893 -.2090 -.1725 .058 Uiso calc . 1 . . H H5B .1174 -.2685 -.0056 .058 Uiso calc . 1 . . H C6 .19420(14) -.1792(3) -.1039(3) .0483(6) Uani d . 1 . . C H6A .2074 -.2995 -.1221 .058 Uiso calc . 1 . . H H6B .1956 -.1091 -.1918 .058 Uiso calc . 1 . . H C6A .24505(12) -.1045(3) .0293(2) .0389(5) Uani d . 1 . . C C7 .31396(13) -.1563(3) .0586(3) .0464(6) Uani d . 1 . . C H7A .3281 -.2366 -.0053 .056 Uiso calc . 1 . . H C8 .36166(12) -.0910(3) .1801(3) .0449(6) Uani d . 1 . . C C9 .33926(12) .0297(3) .2768(2) .0400(5) Uani d . 1 . . C C10 .27133(12) .0793(3) .2498(2) .0371(5) Uani d . 1 . . C H10 .2569 .1576 .3149 .044 Uiso calc . 1 . . H C10A .22341(11) .0135(3) .1255(2) .0336(5) Uani d . 1 . . C C10B .14946(11) .0668(3) .1052(2) .0337(5) Uani d . 1 . . C H10B .1329 .0278 .1928 .040 Uiso calc . 1 . . H O1 .17430(10) .3703(3) -.0304(2) .0565(5) Uani d . 1 . . O O2 .00588(9) .0465(2) -.20395(19) .0504(5) Uani d . 1 . . O O3 .42959(10) -.1315(3) .2172(2) .0677(6) Uani d . 1 . . O C11 .4545(2) -.2540(9) .1233(6) .129(2) Uani d . 1 . . C H11A .4304 -.3644 .1213 .193 Uiso calc R 1 . . H H11B .5028 -.2732 .1617 .193 Uiso calc R 1 . . H H11C .4470 -.2069 .0236 .193 Uiso calc R 1 . . H O4 .38964(9) .0877(3) .3936(2) .0575(5) Uani d . 1 . . O C12 .3690(2) .2088(7) .4925(5) .1003(17) Uani d . 1 . . C H12A .3535 .3165 .4399 .150 Uiso calc R 1 . . H H12B .4073 .2341 .5741 .150 Uiso calc R 1 . . H H12C .3323 .1582 .5308 .150 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 .0407(4) .0315(3) .0431(4) .0005(2) .0117(2) -.0041(2) C2 .0381(12) .0405(12) .0402(11) .0060(9) .0100(9) -.0004(9) C3 .0380(11) .0369(11) .0368(11) -.0005(9) .0087(9) .0021(9) N4 .0409(10) .0321(9) .0392(9) -.0004(8) .0040(8) -.0046(8) C5 .0504(14) .0324(12) .0573(15) .0015(10) .0000(11) -.0104(10) C6 .0509(14) .0438(14) .0463(13) .0065(11) .0027(11) -.0154(10) C6A .0449(12) .0338(11) .0374(11) .0017(9) .0083(9) -.0033(9) C7 .0470(13) .0444(13) .0488(13) .0061(10) .0133(10) -.0104(11) C8 .0387(12) .0465(13) .0496(13) .0039(10) .0103(10) -.0038(11) C9 .0384(12) .0421(12) .0384(11) -.0025(9) .0065(9) -.0028(9) C10 .0400(12) .0371(11) .0358(11) -.0031(9) .0122(9) -.0047(9) C10A .0379(11) .0311(10) .0329(10) -.0008(8) .0100(8) .0020(8) C10B .0385(11) .0322(11) .0310(10) -.0017(8) .0088(8) .0000(8) O1 .0575(11) .0463(10) .0726(12) -.0016(8) .0289(9) .0140(9) O2 .0477(10) .0510(11) .0460(9) -.0002(8) -.0031(8) -.0046(8) O3 .0409(10) .0851(15) .0736(13) .0146(10) .0055(9) -.0263(12) C11 .064(2) .184(5) .128(4) .057(3) .000(2) -.075(4) O4 .0392(9) .0722(13) .0569(11) .0009(8) .0020(8) -.0225(10) C12 .067(2) .129(4) .091(3) .019(2) -.0104(19) -.070(3) 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 O1 . 1.4836(18) yes S1 C2 . 1.809(2) yes S1 C10B . 1.851(2) yes C2 C3 . 1.508(3) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 O2 . 1.231(3) yes C3 N4 . 1.342(3) yes N4 C10B . 1.449(3) yes N4 C5 . 1.454(3) yes C5 C6 . 1.518(4) ? C5 H5A . .9700 ? C5 H5B . .9700 ? C6 C6A . 1.511(3) ? C6 H6A . .9700 ? C6 H6B . .9700 ? C6A C10A . 1.389(3) ? C6A C7 . 1.397(3) ? C7 C8 . 1.384(3) ? C7 H7A . .9300 ? C8 O3 . 1.357(3) ? C8 C9 . 1.412(3) ? C9 O4 . 1.366(3) ? C9 C10 . 1.375(3) ? C10 C10A . 1.405(3) ? C10 H10 . .9300 ? C10A C10B . 1.501(3) ? C10B H10B . .9800 ? O3 C11 . 1.427(4) ? C11 H11A . .9600 ? C11 H11B . .9600 ? C11 H11C . .9600 ? O4 C12 . 1.413(4) ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ?