<i>tert</i>-Butyl <i>N</i>-[<i>N</i>,<i>N</i>-bis(2-chloroethyl)sulfamoyl]-<i>N</i>-(2-chloroethyl)carbamate
Seridi, Achour; Akkari, Hocine; Winum, Jean-Yves; Bénard-Rocherullé, Patricia; Abdaoui, Mohamed; Acta Crystallographica Section E 65 (2009) o2543–o2544; doi:10.1107/S1600536809038185

data_2223359
_publ_section_title
;<i>tert</i>-Butyl
 <i>N</i>-[<i>N</i>,<i>N</i>-bis(2-chloroethyl)sulfamoyl]-<i>N</i>-(2-chloroethyl)carbamate
;
_journal_coeditor_code           DN2489
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2543
_journal_page_last               o2544
_journal_paper_doi               10.1107/S1600536809038185
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H21 Cl3 N2 O4 S'
_chemical_formula_moiety         'C11 H21 Cl3 N2 O4 S1'
_chemical_formula_structural     'C11 H21 Cl3 N2 O4 S1'
_chemical_formula_sum            'C11 H21 Cl3 N2 O4 S'
_chemical_formula_weight         383.71
_chemical_name_systematic
;
<i>tert</i>-Butyl <i>N</i>-[<i>N</i>,<i>N</i>-bis(2-chloroethyl)sulfamoyl]-
<i>N</i>-(2-chloroethyl)carbamate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.868(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6132(5)
_cell_length_b                   17.1282(9)
_cell_length_c                   10.6763(5)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.43
_cell_volume                     1753.92(15)
_computing_cell_refinement       'SMART (Bruker, 2006) APEX2?'
_computing_data_collection       'SMART (Bruker, 2006) APEX2?'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17775
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0272P)^2^+0.8873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                3662
_reflns_number_total             3982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2489.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C11 H21 Cl3 N2 O4 S1'
_cod_database_code               2223359
_cod_database_fobs_code          2223359