Acid-Catalyzed Multicomponent Tandem Cyclizations: Access to Polyfunctional Dihydroindolizino[8,7-b]indoles.
Cai, Qun; Li, Deng-Kui; Zhou, Rong-Rong; Shu, Wen-Ming; Wu, Yan-Dong; Wu, An-Xin; Organic letters 18 (2016) 1342–1345; doi:10.1021/acs.orglett.6b00281

data_1542574
_publ_section_title
;
 Acid-Catalyzed Multicomponent Tandem Cyclizations: Access to
 Polyfunctional Dihydroindolizino[8,7-b]indoles.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1342
_journal_page_last               1345
_journal_paper_doi               10.1021/acs.orglett.6b00281
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C28 H22 Cl3 N3 O3'
_chemical_formula_weight         554.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2576(16)
_cell_length_b                   19.070(2)
_cell_length_c                   11.4688(15)
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.52
_cell_volume                     2655.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18018
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.9210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+2.2818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                3565
_reflns_number_total             4590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            4c.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542573--1542575.cif.
;
_cod_original_cell_volume        2655.9(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1542574