Synthesis of Optically ActiveN,N,N′,N′-Tetraphenyl-1,1′-binaphthyl-2,2′-diamine Derivatives as Analogues of BINAP
Matsuzawa, Hiroshi; Tanabe, Yoshiaki; Miyake, Yoshihiro; Nishibayashi, Yoshiaki; Organometallics 27 (2008) 4021–; doi:10.1021/om800485s

data_4071955
_publ_section_title
;
 Synthesis of Optically
 ActiveN,N,N&#x2032;,N&#x2032;-Tetraphenyl-1,1&#x2032;-binaphthyl-2,2&#x2032;-diamine
 Derivatives as Analogues of BINAP
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4021
_journal_paper_doi               10.1021/om800485s
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C50 H43 N3 O4 '
_chemical_formula_sum            'C50 H43 N3 O4'
_chemical_formula_weight         749.91
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.573(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.6990(9)
_cell_length_b                   10.6226(7)
_cell_length_c                   16.6980(11)
_cell_measurement_reflns_used    14517
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1988.9(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21757
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.85
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4229 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.6(16)
_refine_ls_extinction_coef       270(24)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9022
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.3930\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                4657
_reflns_number_total             9022
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800485s-file005.cif
_cod_data_source_block           '_4ae.NCMe'
_cod_original_formula_sum        'C50 H43 N3 O4 '
_cod_database_code               4071955