Vicinal-diamine-based chiral chain dienes as ligands for rhodium(I)-catalyzed highly enantioselective conjugated additions.
Wang, Yazhou; Hu, Xichao; Du, Haifeng; Organic letters 12 (2010) 5482–5485; doi:10.1021/ol1023536

data_1503313
_publ_section_title
;
 Vicinal-diamine-based chiral chain dienes as ligands for
 rhodium(I)-catalyzed highly enantioselective conjugated additions.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5482
_journal_page_last               5485
_journal_paper_doi               10.1021/ol1023536
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H16 N2 O4 S2'
_chemical_formula_sum            'C8 H16 N2 O4 S2'
_chemical_formula_weight         268.35
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                70.49(3)
_cell_angle_beta                 68.96(2)
_cell_angle_gamma                73.73(3)
_cell_formula_units_Z            2
_cell_length_a                   8.089(3)
_cell_length_b                   9.221(4)
_cell_length_c                   9.805(4)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     632.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.8982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0882
_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^)+(0.1494P)^2^+0.9477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2712
_reflns_number_gt                3630
_reflns_number_total             4341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1023536_si_002.cif
_cod_data_source_block           mx590
_cod_original_cell_volume        632.6(4)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1503313