<i>rac</i>-2-Phenyl-1-[(2,4,6-triisopropylbenzene)sulfonyl]aziridine
Golz, Christopher; Preut, Hans; Strohmann, Carsten; Acta Crystallographica Section E 70 (2014) o153–; doi:10.1107/S1600536814000257

data_2239058
_publ_section_title
;
 <i>rac</i>-2-Phenyl-1-[(2,4,6-triisopropylbenzene)sulfonyl]aziridine
;
_journal_coeditor_code           FK2077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o153
_journal_paper_doi               10.1107/S1600536814000257
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H31 N O2 S'
_chemical_formula_moiety         'C23 H31 N O2 S'
_chemical_formula_sum            'C23 H31 N O2 S'
_chemical_formula_weight         385.55
_chemical_name_common            N-Tris-2-phenylaziridine
_chemical_name_systematic
;
<i>rac</i>-2-Phenyl-1-[(2,4,6-triisopropylbenzene)sulfonyl]aziridine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.280(4)
_cell_angle_beta                 86.842(4)
_cell_angle_gamma                84.404(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3037(3)
_cell_length_b                   9.6995(5)
_cell_length_c                   18.6675(9)
_cell_measurement_reflns_used    5958
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7650
_cell_measurement_theta_min      2.7080
_cell_volume                     1098.11(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17550
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                3633
_reflns_number_total             4314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2077sup1.cif
_cod_data_source_block           I
_cod_database_code               2239058
_cod_database_fobs_code          2239058
_shelx_hkl_checksum              24136
_shelx_res_checksum              30287
_shelxl_version_number           2.013