Ruthenium-Catalyzed Intramolecular Cyclization of 3-Butyne-1,2-diols into Furans
Yada, Yukito; Miyake, Yoshihiro; Nishibayashi, Yoshiaki; Organometallics 27 (2008) 3614–; doi:10.1021/om800298r

data_4071659
_publ_section_title
;
 Ruthenium-Catalyzed Intramolecular Cyclization of 3-Butyne-1,2-diols into
 Furans
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3614
_journal_paper_doi               10.1021/om800298r
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C8 H12 O2 '
_chemical_formula_sum            'C8 H12 O2'
_chemical_formula_weight         140.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.034(3)
_cell_angle_beta                 62.980(2)
_cell_angle_gamma                67.991(3)
_cell_formula_units_Z            6
_cell_length_a                   10.5911(12)
_cell_length_b                   11.7900(15)
_cell_length_c                   12.2848(14)
_cell_measurement_reflns_used    4867
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1214.2(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.038
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12075
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456.00
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.20
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     307
_refine_ls_number_reflns         12075
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[3.4650\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                6323
_reflns_number_total             5536
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om800298r-file003.cif
_cod_data_source_block           '_anti-C8H12O2'
_cod_original_cell_volume        1214.2(2)
_cod_original_formula_sum        'C8 H12 O2 '
_cod_database_code               4071659