<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide [(<i>S</i>,<i>S</i>)-TsDPEN]
Schlemmer, Claudine; Schollmeyer, Dieter; Blank, Nancy; Stoye, Alexander; Opatz, Till; Acta Crystallographica Section E 66 (2010) o3343–; doi:10.1107/S1600536810049159

data_2228245
_publ_section_title
;
 <i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide
 [(<i>S</i>,<i>S</i>)-TsDPEN]
;
_journal_coeditor_code           BT5420
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3343
_journal_paper_doi               10.1107/S1600536810049159
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H22 N2 O2 S'
_chemical_formula_moiety         'C21 H22 N2 O2 S'
_chemical_formula_sum            'C21 H22 N2 O2 S'
_chemical_formula_weight         366.47
_chemical_melting_point          403
_chemical_name_common            <i>(S,S)</i>-TsDPEN
_chemical_name_systematic
;
<i>N</i>-[(1<i>S</i>,2<i>S</i>)-2-Amino-1,2-diphenylethyl]-4-
methylbenzenesulfonamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3892(6)
_cell_length_b                   12.2290(11)
_cell_length_c                   24.281(2)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.3
_cell_volume                     1897.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       \\k-geometry
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37668
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.296
_refine_ls_abs_structure_details 'Flack (1983), 1905 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.3917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0809
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                3865
_reflns_number_total             4511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5420.cif
_cod_data_source_block           I
_cod_database_code               2228245
_cod_database_fobs_code          2228245