Catalytic Asymmetric Synthesis of Pyrroloindolines via a Rhodium(II)-Catalyzed Annulation of Indoles
Jillian E. Spangler; Huw M. L. Davies; Journal of the American Chemical Society 135 (2013) 6802–6805; doi:10.1021/ja4025337

data_4119732
_publ_section_title
;
 Catalytic Asymmetric Synthesis of Pyrroloindolines via a
 Rhodium(II)-Catalyzed Annulation of Indoles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6802
_journal_page_last               6805
_journal_paper_doi               10.1021/ja4025337
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H22 N2 O2 S'
_chemical_formula_sum            'C20 H22 N2 O2 S'
_chemical_formula_weight         354.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0751(12)
_cell_length_b                   10.7241(13)
_cell_length_c                   16.6027(19)
_cell_volume                     1793.9(4)
_diffrn_measured_fraction_theta_full 0.996873
_diffrn_measured_fraction_theta_max 0.996873
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16690
_diffrn_reflns_theta_full        31.081663
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.196
_exptl_crystal_density_diffrn    1.3124
_exptl_crystal_F_000             752.7792
_refine_diff_density_max         0.501942
_refine_diff_density_min         -0.335772
_refine_diff_density_rms         0.068013
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_d_res_high            0.688346
_refine_ls_d_res_low             9.008290
_refine_ls_goodness_of_fit_ref   1.054037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053461
_refine_ls_R_factor_all          0.051560
_refine_ls_R_factor_gt           0.048183
_refine_ls_shift/su_max          0.1663
_refine_ls_shift/su_mean         0.0145
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.124917
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                5299
_reflns_number_total             5739
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja4025337_si_002.cif
_cod_data_source_block           JESL15601
_cod_database_code               4119732