(<i>R</i>)-<i>N</i>-{2-<i>tert</i>-Butyl-2-[(<i>R</i>)-<i>tert</i>-butylsulfonamido]ethylidene}-<i>tert</i>-butanesulfonamide
Hu, Yu; Sun, Xiao-Xia; Fan, Cong-Bin; Acta Crystallographica Section E 64 (2008) o1913–; doi:10.1107/S1600536808028225

data_2219502
_publ_section_title
(<i>R</i>)-<i>N</i>-{2-<i>tert</i>-Butyl-2-[(<i>R</i>)-<i>tert</i>-butylsulfonamido]ethylidene}-<i>tert</i>-butanesulfonamide
_journal_coeditor_code           BT2777
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1913
_journal_paper_doi               10.1107/S1600536808028225
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H30 N2 O2 S2'
_chemical_formula_moiety         'C14 H30 N2 O2 S2'
_chemical_formula_sum            'C14 H30 N2 O2 S2'
_chemical_formula_weight         322.52
_chemical_name_systematic
;
(<i>R</i>)-<i>N</i>-{2-<i>tert</i>-Butyl-2-[(<i>R</i>)-<i>tert</i>-
butylsulfonamido]ethylidene}-<i>tert</i>-butanesulfonamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.714(2)
_cell_length_b                   18.489(3)
_cell_length_c                   11.169(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      14.33
_cell_measurement_theta_min      4.41
_cell_volume                     1894.1(6)
_computing_cell_refinement       'XSCANS (Siemens, 1994'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7793
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        3.06
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.9362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.138
_refine_ls_abs_structure_details 'Flack  (1983), 3214 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                5010
_reflns_number_total             6860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2777.cif
_cod_data_source_block           I
_cod_original_cell_volume        1894.0(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2219502
_cod_database_fobs_code          2219502