Iridium-Catalyzed Addition of Acid Chlorides to Terminal Alkynes
Tomohiro Iwai; Tetsuaki Fujihara; Jun Terao; Yasushi Tsuji; Journal of the American Chemical Society 131 (2009) 6668–6669; doi:10.1021/ja901778y

data_4104392
_publ_contact_author_email       ytsuji@scl.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2514
_publ_contact_author_name        'Yasushi Tsuji'
_publ_contact_author_phone       +81-75-383-2515
_publ_section_title
;
 Iridium-Catalyzed Addition of Acid Chlorides to Terminal Alkynes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6668
_journal_page_last               6669
_journal_paper_doi               10.1021/ja901778y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C16 H10 Cl F3 O '
_chemical_formula_sum            'C16 H10 Cl F3 O'
_chemical_formula_weight         310.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.902(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.077(11)
_cell_length_b                   7.098(6)
_cell_length_c                   14.856(12)
_cell_measurement_reflns_used    3530
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1349.3(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9615
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       -6.8(6)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3079
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1420
_reflns_number_total             3079
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja901778y_si_001_2.cif
_cod_data_source_block           '__3e'
_cod_original_cell_volume        1349.4(19)
_cod_original_formula_sum        'C16 H10 Cl F3 O '
_cod_database_code               4104392