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_4115999
_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_moiety         'C19 H20 O8 '
_chemical_formula_sum            'C19 H20 O8'
_chemical_formula_weight         376.36
_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             'Sat Sep  4 08:01:04 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 120.2531(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.912(1)
_cell_length_b                   16.578(3)
_cell_length_c                   7.7275(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     875.54(19)
_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    0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1976
_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    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             396.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_Flack   -3.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.425
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                1818
_reflns_number_total             1976
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja9942890_2.cif
_cod_data_source_block           C12H20O8
_cod_original_cell_volume        875.6(2)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C19 H20 O8 '
_cod_database_code               4115999