Rhodium-Catalyzed Asymmetric Cyclodimerization of Oxa- and Azabicyclic Alkenes
Takahiro Nishimura; Takahiro Kawamoto; Keigo Sasaki; Eiji Tsurumaki; Tamio Hayashi; Journal of the American Chemical Society 129 (2007) 1492–1493; doi:10.1021/ja068488c

data_4109083
_publ_contact_author_email       thayashi@kuchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-753-3988
_publ_contact_author_name        'Tamio Hayashi'
_publ_contact_author_phone       +81-75-753-3983
_publ_section_title
;
 Rhodium-Catalyzed Asymmetric Cyclodimerization of Oxa- and Azabicyclic
 Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1492
_journal_page_last               1493
_journal_paper_doi               10.1021/ja068488c
_journal_volume                  129
_journal_year                    2007
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C18 H16 Br2 O5 '
_chemical_formula_sum            'C18 H16 Br2 O5'
_chemical_formula_weight         472.13
_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'
_audit_creation_date             2006-10-30
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.52(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.210(10)
_cell_length_b                   4.332(3)
_cell_length_c                   16.228(12)
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     843.9(11)
_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 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  0.091
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8175
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_correction_T_min  0.128
_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    1.858
_exptl_crystal_description       prism
_exptl_crystal_F_000             468.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.65
_refine_diff_density_min         -2.68
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1526 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2995
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    670.4090    792.7780    240.0340
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2974
_reflns_number_total             3715
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja068488csi20061127_094147.cif
_cod_data_source_block           '_061030yuki'
_cod_original_cell_volume        844.0(11)
_cod_original_formula_sum        'C18 H16 Br2 O5 '
_cod_database_code               4109083