#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100950.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_8100950 loop_ _publ_author_name 'Kolberg, A.' 'Schulze, B.' 'Sieler, J.' _publ_section_title ; Crystal structure of 1-benzoylamino-8a-hydroperoxy-1,5,6,7,8,8a-hexahydro- 4H-cyclohepta[c]isothiazole 2,2-dioxide, C~15~H~18~N~2~O~5~S ; _journal_issue 2 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 309 _journal_page_last 310 _journal_volume 216 _journal_year 2001 _chemical_formula_sum 'C15 H18 N2 O5 S' _chemical_formula_weight 338.37 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.6280(10) _cell_angle_beta 92.8110(10) _cell_angle_gamma 95.0450(10) _cell_formula_units_Z 2 _cell_length_a 9.2023(6) _cell_length_b 9.3636(6) _cell_length_c 9.9442(7) _cell_measurement_temperature 218(2) _cell_volume 784.63(9) _diffrn_ambient_temperature 218(2) _exptl_crystal_density_diffrn 1.432 _cod_database_code 8100950 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.11604(7) 0.70588(7) 0.25211(6) 0.02404(18) Uani 1 2 d . . . O1 O 0.2612(2) 0.7751(3) 0.3076(2) 0.0402(5) Uani 1 2 d . . . O2 O 0.0948(2) 0.5376(2) 0.1999(2) 0.0355(5) Uani 1 2 d . . . O3 O -0.0240(2) 1.0116(2) 0.1713(2) 0.0337(4) Uani 1 2 d . . . O4 O 0.1032(2) 1.0795(2) 0.2785(2) 0.0395(5) Uani 1 2 d . . . O5 O 0.2829(2) 0.9258(2) 0.0700(2) 0.0323(4) Uani 1 2 d . . . N1 N 0.0490(2) 0.7601(3) 0.1248(2) 0.0277(5) Uani 1 2 d . . . N2 N 0.1096(2) 0.7156(3) -0.0069(2) 0.0263(5) Uani 1 2 d . . . C1 C -0.0169(3) 0.7894(3) 0.3671(3) 0.0275(5) Uani 1 2 d . . . C2 C -0.1059(3) 0.8588(3) 0.3097(3) 0.0261(5) Uani 1 2 d . . . C3 C -0.0696(3) 0.8579(3) 0.1620(3) 0.0259(5) Uani 1 2 d . . . C4 C -0.1986(3) 0.8002(3) 0.0444(3) 0.0319(6) Uani 1 2 d . . . C5 C -0.3075(3) 0.6725(4) 0.0550(3) 0.0379(6) Uani 1 2 d . . . C6 C -0.4234(3) 0.7345(4) 0.1609(4) 0.0449(8) Uani 1 2 d . . . C7 C -0.3725(3) 0.7976(4) 0.3238(4) 0.0420(7) Uani 1 2 d . . . C8 C -0.2411(3) 0.9248(4) 0.3730(3) 0.0344(6) Uani 1 2 d . . . C9 C 0.2249(3) 0.8059(3) -0.0276(3) 0.0263(5) Uani 1 2 d . . . C10 C 0.2765(3) 0.7447(3) -0.1775(3) 0.0294(5) Uani 1 2 d . . . C11 C 0.4183(3) 0.7953(4) -0.1936(3) 0.0394(7) Uani 1 2 d . . . C12 C 0.4707(4) 0.7441(5) -0.3308(4) 0.0491(8) Uani 1 2 d . . . C13 C 0.3826(4) 0.6437(4) -0.4515(4) 0.0471(8) Uani 1 2 d . . . C14 C 0.2409(4) 0.5939(4) -0.4368(3) 0.0464(8) Uani 1 2 d . . . C15 C 0.1870(4) 0.6445(4) -0.3001(3) 0.0392(7) Uani 1 2 d . . . H2N H 0.067(3) 0.630(4) -0.072(3) 0.026(7) Uiso 1 2 d . . . H4O H 0.169(4) 1.045(4) 0.228(4) 0.042(10) Uiso 1 2 d . . . H1 H -0.014(4) 0.780(4) 0.461(4) 0.049(10) Uiso 1 2 d . . . H4A H -0.248(4) 0.892(4) 0.056(4) 0.042(9) Uiso 1 2 d . . . H4B H -0.161(3) 0.768(4) -0.048(4) 0.036(8) Uiso 1 2 d . . . H5A H -0.252(4) 0.596(4) 0.082(4) 0.041(9) Uiso 1 2 d . . . H5B H -0.357(4) 0.617(4) -0.043(4) 0.051(10) Uiso 1 2 d . . . H6A H -0.510(5) 0.659(6) 0.141(5) 0.082(14) Uiso 1 2 d . . . H6B H -0.465(4) 0.816(5) 0.139(4) 0.053(11) Uiso 1 2 d . . . H7A H -0.342(4) 0.716(5) 0.349(4) 0.051(10) Uiso 1 2 d . . . H7B H -0.453(4) 0.842(4) 0.376(4) 0.042(9) Uiso 1 2 d . . . H8A H -0.228(3) 0.971(4) 0.471(4) 0.033(8) Uiso 1 2 d . . . H8B H -0.256(3) 1.012(4) 0.343(3) 0.030(8) Uiso 1 2 d . . . H11 H 0.482(4) 0.875(4) -0.105(4) 0.049(10) Uiso 1 2 d . . . H12 H 0.577(5) 0.776(5) -0.340(5) 0.073(13) Uiso 1 2 d . . . H13 H 0.419(4) 0.610(5) -0.542(4) 0.056(11) Uiso 1 2 d . . . H14 H 0.176(4) 0.525(5) -0.515(4) 0.055(11) Uiso 1 2 d . . . H15 H 0.094(3) 0.615(4) -0.292(3) 0.029(8) Uiso 1 2 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0254(3) 0.0249(3) 0.0207(3) 0.0077(2) 0.0022(2) 0.0027(2) O1 0.0303(10) 0.0475(12) 0.0394(11) 0.0140(9) 0.0002(8) 0.0028(9) O2 0.0436(11) 0.0276(10) 0.0344(10) 0.0112(8) 0.0028(9) 0.0039(8) O3 0.0360(10) 0.0266(9) 0.0382(10) 0.0127(8) 0.0028(8) 0.0019(8) O4 0.0380(12) 0.0338(11) 0.0344(11) 0.0019(9) 0.0052(9) -0.0053(9) O5 0.0315(10) 0.0325(10) 0.0293(9) 0.0090(8) 0.0026(8) -0.0012(8) N1 0.0315(11) 0.0316(11) 0.0227(10) 0.0117(9) 0.0071(8) 0.0105(9) N2 0.0310(11) 0.0253(11) 0.0195(9) 0.0054(9) 0.0061(8) 0.0004(9) C1 0.0291(13) 0.0291(13) 0.0209(11) 0.0060(10) 0.0064(10) 0.0025(10) C2 0.0254(12) 0.0240(12) 0.0224(11) 0.0026(9) 0.0023(9) -0.0015(9) C3 0.0268(12) 0.0244(12) 0.0257(12) 0.0081(10) 0.0061(10) 0.0051(9) C4 0.0311(14) 0.0347(15) 0.0286(13) 0.0115(11) -0.0021(11) 0.0045(11) C5 0.0329(14) 0.0340(15) 0.0375(15) 0.0052(12) -0.0016(12) 0.0007(11) C6 0.0267(15) 0.0494(19) 0.0501(18) 0.0118(15) 0.0006(13) -0.0007(13) C7 0.0275(14) 0.0505(19) 0.0469(17) 0.0173(15) 0.0094(13) 0.0036(13) C8 0.0296(14) 0.0373(15) 0.0296(14) 0.0045(12) 0.0078(11) 0.0063(11) C9 0.0260(12) 0.0299(13) 0.0265(12) 0.0139(10) 0.0055(10) 0.0055(10) C10 0.0336(14) 0.0316(13) 0.0282(12) 0.0157(11) 0.0092(10) 0.0090(10) C11 0.0341(15) 0.0481(18) 0.0368(15) 0.0169(14) 0.0091(12) 0.0049(13) C12 0.0395(17) 0.067(2) 0.0463(18) 0.0251(17) 0.0191(14) 0.0113(15) C13 0.058(2) 0.056(2) 0.0358(16) 0.0228(15) 0.0215(15) 0.0213(16) C14 0.060(2) 0.0492(19) 0.0287(14) 0.0147(14) 0.0056(14) 0.0000(16) C15 0.0376(16) 0.0488(18) 0.0318(14) 0.0171(13) 0.0072(12) -0.0008(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O1 1.417(2) . ? S1 O2 1.448(2) . ? S1 N1 1.647(2) . ? S1 C1 1.741(3) . ? O3 C3 1.429(3) . ? O3 O4 1.461(3) . ? O4 H4O 0.81(4) . ? O5 O5 0.000(6) 1 ? O5 C9 1.221(3) . ? N1 N2 1.376(3) . ? N1 C3 1.457(3) . ? N2 C9 1.372(3) . ? N2 H2N 0.86(3) . ? C1 C2 1.324(4) . ? C1 H1 0.97(4) . ? C2 C8 1.496(4) . ? C2 C3 1.520(3) . ? C3 C4 1.527(4) . ? C4 C5 1.530(4) . ? C4 H4A 0.98(4) . ? C4 H4B 0.95(3) . ? C5 C6 1.527(4) . ? C5 H5A 1.02(3) . ? C5 H5B 0.98(4) . ? C6 C7 1.528(5) . ? C6 H6A 0.97(5) . ? C6 H6B 0.97(4) . ? C7 C8 1.536(4) . ? C7 H7A 0.95(4) . ? C7 H7B 0.96(4) . ? C8 H8A 0.90(3) . ? C8 H8B 0.99(3) . ? C9 O5 1.221(3) 1 ? C9 C10 1.495(3) . ? C10 C11 1.387(4) . ? C10 C15 1.390(4) . ? C11 C12 1.388(4) . ? C11 H11 1.02(4) . ? C12 C13 1.372(5) . ? C12 H12 1.01(5) . ? C13 C14 1.380(5) . ? C13 H13 0.92(4) . ? C14 C15 1.389(4) . ? C14 H14 0.94(4) . ? C15 H15 0.89(3) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139206342