<i>N</i>-Saccharinperacetic Acid Monohydrate and <i>N</i>-Saccharinpentanoic Acid Monohydrate
Feeder, N.; Jones, W.; Acta Crystallographica Section C 52 (1996) 2323–2326; doi:10.1107/S0108270196003769

data_2005365
_publ_section_title
;
 <i>N</i>-Saccharinperacetic Acid Monohydrate and
 <i>N</i>-Saccharinpentanoic Acid Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2323
_journal_page_last               2326
_journal_paper_doi               10.1107/S0108270196003769
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C12 H13 N1 O5 S1, H2 O1'
_chemical_formula_moiety         'C12 H13 N O5 S, H2 O'
_chemical_formula_sum            'C12 H15 N O6 S'
_chemical_formula_weight         301.31
_chemical_name_common            '5-saccharinpentanoic acid monohydrate'
_chemical_name_systematic
;
3-oxo-1,2-benzisothiazole-2(3H)-pentanoic acid 1,1-dioxide monohydrate
;
_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                66.74(3)
_cell_angle_beta                 88.86(3)
_cell_angle_gamma                64.67(3)
_cell_formula_units_Z            2
_cell_length_a                   8.412(3)
_cell_length_b                   9.190(3)
_cell_length_c                   10.880(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     687.1(6)
_computing_cell_refinement       'SETANG (Enraf Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_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 CAD-4'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2538
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        3.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.121
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    'H-atom U's refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         0.154
_refine_ls_shift/esd_mean        0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0843P)^2^ + 0.2655P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1473
_refine_ls_wR_factor_obs         0.1344
_reflns_number_observed          1903
_reflns_number_total             2402
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1157.cif
_cod_data_source_block           II
_cod_original_cell_volume        687.1(5)
_cod_database_code               2005365