Borane-catalyzed indole synthesis through intramolecular hydroamination.
Tussing, Sebastian; Ohland, Miriam; Wicker, Garrit; Flörke, Ulrich; Paradies, Jan; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1539–1545; doi:10.1039/c6dt04725d

data_7041609
_publ_section_title
;
 Borane-catalyzed indole synthesis through intramolecular hydroamination.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1539
_journal_page_last               1545
_journal_paper_doi               10.1039/c6dt04725d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C39 H15 B F15 N, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40 H17 B Cl2 F15 N'
_chemical_formula_weight         878.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2017-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.328(6)
_cell_angle_beta                 99.478(5)
_cell_angle_gamma                93.143(6)
_cell_formula_units_Z            4
_cell_length_a                   13.159(3)
_cell_length_b                   16.580(4)
_cell_length_c                   17.399(4)
_cell_measurement_reflns_used    1323
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      18.73
_cell_measurement_theta_min      2.31
_cell_volume                     3702.5(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_sigmaI/netI    0.2293
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35317
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         17569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                6046
_reflns_number_total             17569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04725d2.cif
_cod_data_source_block           t2810
_cod_depositor_comments
'Adding full bibliography for 7041608--7041611.cif.'
_cod_database_code               7041609