A novel heterocyclic sulfonamide: <i>N</i>-benzyl-5-[<i>N</i>-benzyl-<i>N</i>-(<i>tert</i>-butyloxycarbonyl)amino]-<i>N</i>-(<i>tert</i>-butyloxycarbonyl)-1,3,4-thiadiazole-2-sulfonamide
Camí, Gerardo; Server-Carrió, Juan; Fustero, Santos; Pedregosa, José; Acta Crystallographica Section C 56 (2000) e209–e210; doi:10.1107/S0108270100004741

data_2010947
_publ_section_title
;A novel heterocyclic sulfonamide:
 <i>N</i>-benzyl-5-[<i>N</i>-benzyl-<i>N</i>-(<i>tert</i>-butyloxycarbonyl)amino]-<i>N</i>-(<i>tert</i>-butyloxycarbonyl)-1,3,4-thiadiazole-2-sulfonamide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e209
_journal_page_last               e210
_journal_paper_doi               10.1107/S0108270100004741
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C26 H32 N4 O6 S2'
_chemical_formula_sum            'C26 H32 N4 O6 S2'
_chemical_formula_weight         560.68
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4080(10)
_cell_length_b                   10.2560(10)
_cell_length_c                   19.4020(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      9.5
_cell_volume                     2917.4(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1989)'
_computing_data_reduction        'XRAY80 (Stewart, 1978)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0074
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5807
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .23
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0755P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .156
_reflns_number_gt                3022
_reflns_number_total             5114
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0264.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010947
_cod_database_fobs_code          2010947