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_7239632
_publ_section_title
;
 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_absolute_configuration unk
_chemical_formula_moiety         'C30 H22 N2 O3'
_chemical_formula_sum            'C30 H22 N2 O3'
_chemical_formula_weight         458.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_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                90
_cell_angle_beta                 95.678(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3360(8)
_cell_length_b                   6.3863(4)
_cell_length_c                   15.8956(11)
_cell_measurement_reflns_used    3306
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1145.12(13)
_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
_diffrn_measured_fraction_theta_full 0.9836
_diffrn_measured_fraction_theta_max 0.9836
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.1071
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13219
_diffrn_reflns_theta_full        28.9999
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3297
_exptl_crystal_description       prism
_exptl_crystal_F_000             480.2284
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3656
_refine_diff_density_min         -0.3602
_refine_diff_density_rms         0.0829
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.2(16)
_refine_ls_d_res_high            0.7330
_refine_ls_d_res_low             15.8176
_refine_ls_goodness_of_fit_ref   1.0335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0335
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.973
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                4389
_reflns_number_total             6010
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9ra07807j2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               7239632
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'