Two <i>N</i>-saccharin peracids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 50 (1994) 1347–1349; doi:10.1107/S0108270194002040

data_2009958
_publ_section_title
;
 Two <i>N</i>-saccharin peracids
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1347
_journal_page_last               1349
_journal_paper_doi               10.1107/S0108270194002040
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H13 N O6 S'
_chemical_formula_sum            'C12 H13 N O6 S'
_chemical_formula_weight         299.29
_chemical_name_common            'N-saccharinperpentanoic acid'
_chemical_name_systematic
;
3-oxo-1,2-benzisothiazole-2(3H)-perpentanoic acid 1,1-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                66.78(3)
_cell_angle_beta                 70.70(3)
_cell_angle_gamma                66.22(2)
_cell_formula_units_Z            2
_cell_length_a                   8.449(2)
_cell_length_b                   8.569(3)
_cell_length_c                   11.100(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     661.6(4)
_computing_cell_refinement       'SETANG, Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'Enraf-Nonius CAD4 software'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf nonius, CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2444
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'white transparent'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.276
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.283
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.283
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0772P)^2^+0.0703P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1383
_refine_ls_wR_factor_obs         0.1311
_reflns_number_observed          1553
_reflns_number_total             2311
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1093.cif
_cod_data_source_block           II
_cod_original_cell_volume        661.7(4)
_cod_database_code               2009958