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

data_2009867
_publ_section_title
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 Four <i>N</i>-saccharinaliphatic acids
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_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         'C10 H9 N O5 S'
_chemical_formula_sum            'C10 H9 N O5 S'
_chemical_formula_weight         255.24
_chemical_name_common            'N-saccharinpropanoic acid'
_chemical_name_systematic
;
3-oxo-1,2-benzisothiazole-2(3H)-propanoic acid 1,1 dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.89(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.435(7)
_cell_length_b                   8.926(5)
_cell_length_c                   16.883(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     1092.2(12)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1992
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.244
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.244
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         -0.002
_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^)+(0.0661P)^2^ +0.0498P]
where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_obs         0.1099
_reflns_number_observed          1311
_reflns_number_total             1922
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1083.cif
_cod_data_source_block           II
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009867