Indium catalyzed tandem hydroamination/hydroalkylation of terminal alkynes
Rupam Sarma; Dipak Prajapati; Chem.Commun. 47 (2011) 9525–; doi:10.1039/c1cc13486h

data_7106776
_publ_section_title
;
 Indium catalyzed tandem hydroamination/hydroalkylation of terminal
 alkynes
;
_journal_name_full               Chem.Commun.
_journal_page_first              9525
_journal_paper_doi               10.1039/c1cc13486h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C22 H18 Br N '
_chemical_formula_sum            'C22 H18 Br N'
_chemical_formula_weight         376.29
_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                102.196(9)
_cell_angle_beta                 118.201(5)
_cell_angle_gamma                105.442(3)
_cell_formula_units_Z            2
_cell_length_a                   10.296(9)
_cell_length_b                   10.399(9)
_cell_length_c                   10.734(9)
_cell_measurement_reflns_used    2161
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.3
_cell_volume                     896.1(13)
_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 0.831
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7210
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_exptl_absorpt_coefficient_mu    4.604
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.89
_refine_ls_extinction_coef       15(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   6.391
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6744
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.1000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0428
_reflns_number_gt                6727
_reflns_number_total             4199
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc13486h.txt
_cod_data_source_block           '__Rupam1'
_cod_depositor_comments
;

2017-12-01
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_cell_volume        896.1(14)
_cod_original_formula_sum        'C22 H18 Br N '
_cod_original_formula_units_Z    4
_cod_database_code               7106776