Novel base-initiated cascade reactions of hemiindigos to produce dipolar γ-carbolines and indole-fused pentacycles
Velezheva, V. S.; Babii, O. L.; Khodak, A. A.; Alekseeva, E. A.; Nelyubina, Yu V.; Godovikov, I. A.; Peregudov, A. S.; Majorov, K. B.; Nikonenko, B. V.; RSC Advances 9 (2019) 41402–; doi:10.1039/C9RA07807J

data_7239631
_publ_section_title
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 Novel base-initiated cascade reactions of hemiindigos to produce dipolar
 \g-carbolines and indole-fused pentacycles
;
_journal_issue                   71
_journal_name_full               'RSC Advances'
_journal_page_first              41402
_journal_paper_doi               10.1039/C9RA07807J
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C30 H20 N2 O2, 2(C H4 O)'
_chemical_formula_sum            'C32 H28 N2 O4'
_chemical_formula_weight         504.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-14 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                72.760(3)
_cell_angle_beta                 83.325(3)
_cell_angle_gamma                76.504(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9151(10)
_cell_length_b                   9.6712(11)
_cell_length_c                   15.8118(17)
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1264.5(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.1498
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14904
_diffrn_reflns_theta_full        25.9994
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3252
_exptl_crystal_description       prism
_exptl_crystal_F_000             532.2604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.7870
_refine_diff_density_min         -0.5753
_refine_diff_density_rms         0.0974
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             9.0313
_refine_ls_goodness_of_fit_ref   0.8751
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.8749
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0901P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2543
_reflns_number_total             4953
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra07807j2.cif
_cod_data_source_block           2a
_cod_database_code               7239631
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'