Ru(II)-Catalyzed Cycloadditions of 1,6-Heptadiynes with Alkenes: New Synthetic Potential of Ruthenacyclopentatrienes as Biscarbenoids in Tandem Cyclopropanation of Bicycloalkenes and Heteroatom-Assisted Cyclocotrimerization of 1,6-Heptadiynes with Heterocyclic Alkenes
Yoshihiko Yamamoto; Hideaki Kitahara; Ryuji Ogawa; Hiroyuki Kawaguchi; Kazuyuki Tatsumi; Kenji Itoh; Journal of the American Chemical Society 122 (2000) 4310–4319; doi:10.1021/ja9942890

data_4115998
_publ_section_title
;
 Ru(II)-Catalyzed Cycloadditions of 1,6-Heptadiynes with Alkenes: New
 Synthetic Potential of Ruthenacyclopentatrienes as Biscarbenoids in
 Tandem Cyclopropanation of Bicycloalkenes and Heteroatom-Assisted
 Cyclocotrimerization of 1,6-Heptadiynes with Heterocyclic Alkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4310
_journal_page_last               4319
_journal_paper_doi               10.1021/ja9942890
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C31 H40 O6'
_chemical_formula_weight         508.65
_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             'Thu May 20 08:44:20 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 98.802(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.986(1)
_cell_length_b                   11.9379(5)
_cell_length_c                   19.3898(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2741.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  'Rigaku unknown'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6298
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
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_refine_diff_density_min         -0.44
_refine_ls_abs_structure_Flack   3.0(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     668
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.0880
_refine_ls_shift/su_mean         0.0100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                4807
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_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja9942890_1.cif
_cod_data_source_block           C31H40O6
_cod_original_cell_volume        2741.9(2)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C31 H40 O6 '
_cod_database_code               4115998