Polysulfonylamines. CXLV. <i>N</i>-Diethylcarbamoyl-<i>o</i>-benzenedisulfonimide, a urea with non-planar geometry at nitrogen and an amide single bond
Dalluhn, Jörg; Pröhl, Hans-Heinrich; Fischer, Axel K.; Jones, Peter G.; Blaschette, Armand; Acta Crystallographica Section C 57 (2001) 1109–1111; doi:10.1107/S0108270101010605

data_2012176
_publ_section_title
;
 Polysulfonylamines. CXLV.
 <i>N</i>-Diethylcarbamoyl-<i>o</i>-benzenedisulfonimide, a urea with
 non-planar geometry at nitrogen and an amide single bond
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1109
_journal_page_last               1111
_journal_paper_doi               10.1107/S0108270101010605
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C11 H14 N2 O5 S2'
_chemical_formula_moiety         'C11 H14 N2 O5 S2'
_chemical_formula_sum            'C11 H14 N2 O5 S2'
_chemical_formula_weight         318.36
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.393(5)
_cell_length_b                   8.201(2)
_cell_length_c                   12.606(4)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1368.0(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_av_sigmaI/netI    .0285
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3327
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         .55
_refine_diff_density_min         -.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          .0501
_refine_ls_R_factor_gt           .0403
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.9893P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1090
_reflns_number_gt                2663
_reflns_number_total             3148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1460.cif
_cod_data_source_block           II
_cod_original_cell_volume        1368.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012176
_cod_database_fobs_code          2012176