Expanding the C2-Symmetric Bicyclo[2.2.1]hepta-2,5-diene Ligand Family: Concise Synthesis and Catalytic Activity in Rhodium-Catalyzed Asymmetric Addition
Guillaume Berthon-Gelloz; Tamio Hayashi; Journal of Organic Chemistry 71 (2006) 8957–8960; doi:10.1021/jo061385s

data_4022066
_publ_contact_author_address
'Chem. Dpt., Kyoto UniVersity, Sakyo, Kyoto 606-8502, Japan'
_publ_contact_author_email       thayashi@kuchem.kyoto-u.ac.jp
_publ_contact_author_name        'Tamio Hayashi'
_publ_section_title
;
 Expanding the C2-Symmetric Bicyclo[2.2.1]hepta-2,5-diene
 Ligand Family: Concise Synthesis and Catalytic Activity in
 Rhodium-Catalyzed Asymmetric Addition
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8957
_journal_page_last               8960
_journal_paper_doi               10.1021/jo061385s
_journal_volume                  71
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C38 H32 Cl2 Rh2 '
_chemical_formula_sum            'C38 H32 Cl2 Rh2'
_chemical_formula_weight         765.39
_chemical_melting_point          ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2006-06-03
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.10(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   17.111(9)
_cell_length_b                   8.010(5)
_cell_length_c                   11.588(6)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1533.4(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.444
_diffrn_measured_fraction_theta_max 1.444
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7581
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.50
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     207
_refine_ls_number_reflns         7262
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    92.5276    107.3170    32.8686
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                7252
_reflns_number_total             7581
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo061385ssi20060706_125405.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C38 H32 Cl2 Rh2 '
_cod_database_code               4022066