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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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, C₁₅H₁₈N₂O₅S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für 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_
_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) . ?
