Rhodium(I)-Catalyzed Mono-Selective C‒H Alkylation of Benzenesulfonamides with Terminal Alkenes
Rej, Supriya; Chatani, Naoto; Chemical Communications  (2019) –; doi:10.1039/C9CC05219D

data_7123949
_publ_section_title
;
 Rhodium(I)-Catalyzed Mono-Selective C--H Alkylation of
 Benzenesulfonamides with Terminal Alkenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05219D
_journal_year                    2019
_chemical_formula_moiety         'C100 H92 N9 O8 Rh4 S4'
_chemical_formula_sum            'C100 H92 N9 O8 Rh4 S4'
_chemical_formula_weight         2087.74
_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_update_record
;
2019-06-03 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.2059(10)
_cell_angle_beta                 97.9083(11)
_cell_angle_gamma                115.6023(16)
_cell_formula_units_Z            1
_cell_length_a                   11.8864(2)
_cell_length_b                   11.90490(19)
_cell_length_c                   18.32387(16)
_cell_measurement_reflns_used    16687
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.64
_cell_measurement_theta_min      4.17
_cell_volume                     2275.00(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32235
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        74.240
_diffrn_reflns_theta_max         74.240
_diffrn_reflns_theta_min         4.192
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.125
_exptl_absorpt_correction_T_max  0.241
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1063.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.44
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0952P)^2^+10.7169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                8620
_reflns_number_total             9111
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9cc05219d2.cif
_cod_data_source_block           xcalibur
_cod_database_code               7123949