Ruthenium-Porphyrin-Catalyzed [4 + 2] Cycloaddition of α,β-Unsaturated Imines and Aldehydes.
Maeda, Kazuki; Terada, Takuma; Iwamoto, Takahiro; Kurahashi, Takuya; Matsubara, Seijiro; Organic letters 17 (2015) 5284–5287; doi:10.1021/acs.orglett.5b02654

data_1555361
_publ_section_title
;
 Ruthenium-Porphyrin-Catalyzed [4 + 2] Cycloaddition of \a,\b-Unsaturated
 Imines and Aldehydes.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5284
_journal_page_last               5287
_journal_paper_doi               10.1021/acs.orglett.5b02654
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C52 H44 Cl2 N4 Ru, 2(C4 H8 O2) '
_chemical_formula_sum            'C60 H60 Cl2 N4 O4 Ru'
_chemical_formula_weight         1073.13
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                75.323(7)
_cell_angle_beta                 86.447(7)
_cell_angle_gamma                89.594(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0889(8)
_cell_length_b                   12.4331(8)
_cell_length_c                   18.0531(12)
_cell_measurement_reflns_used    24378
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2619.7(3)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26244
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116.00
_exptl_crystal_size_max          0.910
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11931
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0533P)^2^+2.8302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                10549
_reflns_number_total             11931
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol5b02654_si_005.cif
_cod_data_source_block           2013_09_10_1
_cod_database_code               1555361