A Tunable Class of Chiral Cp Ligands for Enantioselective Rhodium(III)-Catalyzed C-H Allylations of Benzamides
Baihua Ye; Nicolai Cramer; Journal of the American Chemical Society 135 (2013) 636–639; doi:10.1021/ja311956k

data_4119202
_publ_section_title
;
 A Tunable Class of Chiral Cp Ligands for Enantioselective
 Rhodium(III)-Catalyzed C-H Allylations of Benzamides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              636
_journal_page_last               639
_journal_paper_doi               10.1021/ja311956k
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C33 H31 O2 Rh'
_chemical_formula_sum            'C33 H31 O2 Rh'
_chemical_formula_weight         562.49
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-12-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.397(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.841(4)
_cell_length_b                   11.072(3)
_cell_length_c                   11.722(3)
_cell_measurement_reflns_used    477
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1276.1(7)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'marmux - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Genix micro-source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5849
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.0202(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0494P)^2^+0.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                5216
_reflns_number_total             5849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311956k_si_001.cif
_cod_data_source_block           by4-351
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4119202