4-[(1,3-Dioxoisoindolin-2-yl)methyl]benzenesulfonamide
Mague, Joel T.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; El-Sherbeny, Magda A.; Acta Crystallographica Section E 70 (2014) o291–o292; doi:10.1107/S1600536814002803

data_2239436
_publ_section_title
;
 4-[(1,3-Dioxoisoindolin-2-yl)methyl]benzenesulfonamide
;
_journal_coeditor_code           SU2697
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o291
_journal_page_last               o292
_journal_paper_doi               10.1107/S1600536814002803
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H12 N2 O4 S'
_chemical_formula_moiety         'C15 H12 N2 O4 S'
_chemical_formula_sum            'C15 H12 N2 O4 S'
_chemical_formula_weight         316.33
_chemical_name_systematic
;
4-[(1,3-Dioxoisoindolin-2-yl)methyl]benzenesulfonamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.8040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.98030(10)
_cell_length_b                   26.5291(7)
_cell_length_c                   10.2740(3)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.7053
_cell_measurement_theta_min      3.3318
_cell_volume                     1357.30(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2012)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22413
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.671
_diffrn_reflns_theta_min         3.332
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0070P)^2^+2.7892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2277
_reflns_number_total             2533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2697sup1.cif
_cod_data_source_block           I
_cod_database_code               2239436
_cod_database_fobs_code          2239436
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.951
_shelx_hkl_checksum              31236
_shelx_res_checksum              16428
_shelxl_version_number           .2013