Iridium-Catalyzed Annulation of N-Arylcarbamoyl Chlorides with Internal Alkynes
Tomohiro Iwai; Tetsuaki Fujihara; Jun Terao; Yasushi Tsuji; Journal of the American Chemical Society 132 (2010) 9602–9603; doi:10.1021/ja104153k

data_4102678
_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 Annulation of N-Arylcarbamoyl Chlorides with Internal
 Alkynes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9602
_journal_page_last               9603
_journal_paper_doi               10.1021/ja104153k
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C44 H37 Cl Ir N O P2 '
_chemical_formula_sum            'C44 H37 Cl Ir N O P2'
_chemical_formula_weight         885.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.934(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.3648(8)
_cell_length_b                   10.2095(3)
_cell_length_c                   25.0281(12)
_cell_measurement_reflns_used    8288
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3603.9(3)
_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    SIR97
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.051
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26008
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    3.915
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8195
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6500\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                7033
_reflns_number_total             8195
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja104153k_si_002_1.cif
_cod_data_source_block           '__4'
_cod_original_formula_sum        'C44 H37 Cl Ir N O P2 '
_cod_database_code               4102678