Redox-Neutral Indole Annulation Cascades
Michael C. Haibach; Indubhusan Deb; Chandra Kanta De; Daniel Seidel; Journal of the American Chemical Society 133 (2011) 2100–2103; doi:10.1021/ja110713k

data_4105661
_publ_section_title
;
 Redox-Neutral Indole Annulation Cascades
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2100
_journal_page_last               2103
_journal_paper_doi               10.1021/ja110713k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C32 H27 N3, 0.547(C4 H10 O)'
_chemical_formula_sum            'C34.19 H32.47 N3 O0.547'
_chemical_formula_weight         494.15
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.739(2)
_cell_angle_beta                 88.301(2)
_cell_angle_gamma                74.946(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8792(13)
_cell_length_b                   13.1696(13)
_cell_length_c                   16.6164(16)
_cell_measurement_reflns_used    5516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.27
_cell_volume                     2716.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (TWINABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       rod
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     2010
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0660P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                7143
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_reflns_threshold_expression     >2sigma(I)
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