Gallium (III)-catalysed Bromocyanation of Alkynes: Regio- and Stereoselective Synthesis of b-Bromo-a,b-unsaturated Nitriles
Masahito Murai; Ryo Hatano; Sachie Kitabata; Kouichi Ohe; Chem.Commun. 47 (2011) 2375–; doi:10.1039/c0cc04385k

data_7105999
_publ_section_title
;
 Gallium (III)-catalysed Bromocyanation of Alkynes: Regio- and
 Stereoselective Synthesis of b-Bromo-a,b-unsaturated Nitriles
;
_journal_name_full               Chem.Commun.
_journal_page_first              2375
_journal_paper_doi               10.1039/c0cc04385k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C9 H6 Br F N '
_chemical_formula_sum            'C9 H6 Br F N'
_chemical_formula_weight         227.06
_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                83.758(18)
_cell_angle_beta                 86.002(16)
_cell_angle_gamma                79.445(15)
_cell_formula_units_Z            4
_cell_length_a                   7.460(4)
_cell_length_b                   9.197(5)
_cell_length_c                   12.279(7)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     822.2(8)
_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 7.31
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_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  0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5520
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    4.966
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             444.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3075
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.8600\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2348
_reflns_number_total             3075
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC04385K.TXT
_cod_data_source_block           F
_cod_original_formula_sum        'C9 H6 Br F N '
_cod_database_code               7105999