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

data_2009868
_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         'C12 H13 N O5 S'
_chemical_formula_sum            'C12 H13 N O5 S'
_chemical_formula_weight         283.29
_chemical_name_common            'N-saccharinpentanoic acid'
_chemical_name_systematic
;
3-oxo-1,2-benzisothiazole-2(3H)-pentanoic 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                87.67(3)
_cell_angle_beta                 74.07(3)
_cell_angle_gamma                67.64(3)
_cell_formula_units_Z            2
_cell_length_a                   8.247(2)
_cell_length_b                   8.332(2)
_cell_length_c                   10.536(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     642.2(3)
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.2190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2391
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.844
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_restrained_S_obs      1.026
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.060
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w=1/[\s^2^(F~o~^2^)+(0.0964P)^2^ +0.0000P] where
P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1374
_refine_ls_wR_factor_obs         0.1242
_reflns_number_observed          1323
_reflns_number_total             2256
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1083.cif
_cod_data_source_block           III
_cod_database_code               2009868