<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_2005364
_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          'C9 H7 N1 O6 S1, H2 O1'
_chemical_formula_moiety         'C9 H7 N O6 S, H2 O'
_chemical_formula_sum            'C9 H9 N O7 S'
_chemical_formula_weight         275.23
_chemical_name_common            '2-saccharinperethanoic acid monohydrate'
_chemical_name_systematic
;
3-oxo-1,2-benzisothiazole-2(3H)-perethanoic acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 98.51(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.013(3)
_cell_length_b                   7.055(4)
_cell_length_c                   18.118(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1139.4(8)
_computing_cell_refinement       'Rigaku AFC-7R software'
_computing_data_collection       'Rigaku AFC-7R software'
_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      173(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2141
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    'H-atom U's refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         -0.001
_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^) + (0.0649P)^2^ + 0.8779P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1340
_refine_ls_wR_factor_obs         0.1222
_reflns_number_observed          1585
_reflns_number_total             2006
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1157.cif
_cod_data_source_block           I
_cod_original_cell_volume        1139.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H9 N1 O7 S1'
_cod_database_code               2005364