1-Benzenesulfonyl-3-methyl-2-oxo-2,3-dihydroindol-3-yl acetate
Grossie, D. A.; Ketcha, D. M.; Acta Crystallographica Section C 48 (1992) 1718–1720; doi:10.1107/S0108270192006334

data_2000644
_publ_contact_author
;
     Dr. David A. Grossie
     Department of Chemistry
     Wright State University
     Dayton Ohio 45435
     USA
;
_publ_section_title
;
 1-Benzenesulfonyl-3-methyl-2-oxo-2,3-dihydroindol-3-yl acetate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1718
_journal_page_last               1720
_journal_paper_doi               10.1107/S0108270192006334
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C17 H15 N O5 S'
_chemical_formula_sum            'C17 H15 N O5 S'
_chemical_formula_weight         345.37
_chemical_name_systematic
1-Benzenesulfonyl-3-acetoxy-1,3-dihydroindole-2-one
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90
_cell_angle_beta                 106.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.452(2)
_cell_length_b                   7.9520(10)
_cell_length_c                   15.6710(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      17.7
_cell_volume                     1603.3(3)
_computing_data_reduction
;
    xtal3.0 DIFDAT, ABSORB, SORTRF and ADDREF
 (Hall & Stewart, 1990)
;
_computing_molecular_graphics    'xtal3.0 PIG and ORTEP '
_computing_publication_material  'xtal3.0 BONDLA and CIFIO '
_computing_structure_refinement  'xtal3.0 CRYLSQ'
_computing_structure_solution    'xtal3.0 GENTAN'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_number            3201
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Gaussian
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         .328
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.179
_refine_ls_goodness_of_fit_obs   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
calc; Regina weighting scheme (Robertson & Wang, 1990)
;
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .040
_reflns_number_observed          2321
_reflns_number_total             2837
_reflns_observed_criterion       refl_observed_if_Inet>0.000\s(Inet)
_cod_data_source_file            st1011.cif
_cod_data_source_block           wsuk01
_cod_depositor_comments
;
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_Hall     -P_2yn
_cod_database_code               2000644