Four <i>N</i>-saccharinaliphatic acids
Feeder, N.; Jones, W.; Acta Crystallographica Section C 50 (1994) 1118–1122; doi:10.1107/S010827019301323X

data_2009869
_publ_section_title
;
 Four <i>N</i>-saccharinaliphatic acids
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1118
_journal_page_last               1122
_journal_paper_doi               10.1107/S010827019301323X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H15 N O5 S'
_chemical_formula_sum            'C13 H15 N O5 S'
_chemical_formula_weight         297.32
_chemical_name_common            'N-saccharinheaxnoic acid'
_chemical_name_systematic
;
3-oxo-1,2-benzisothiazole-2(3H)-hexanoic acid 1,1 dioxide
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.694(6)
_cell_length_b                   7.415(4)
_cell_length_c                   17.693(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     2715(2)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software (SETANG)'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        'Enraf-Nonius CAD-4 software'
_computing_molecular_graphics    'PLUTO (Motherwell and Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2075
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2387
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       rod
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.888
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0436P)^2^ +1.8389P]
where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1036
_refine_ls_wR_factor_obs         0.0948
_reflns_number_observed          1378
_reflns_number_total             2387
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ha1083.cif
_cod_data_source_block           IV
_cod_original_cell_volume        2715.(2)
_cod_database_code               2009869