A multicomponent tetrazolo indole synthesis.
Lei, Xiaofang; Lampiri, Panagiota; Patil, Pravin; Angeli, Giasemi; Neochoritis, Constantinos G.; Dömling, Alexander; Chemical communications (Cambridge, England) 57 (2021) 6652–6655; doi:10.1039/d1cc02384e

data_7128477
_publ_section_title
;
 A multicomponent tetrazolo indole synthesis.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6652
_journal_page_last               6655
_journal_paper_doi               10.1039/d1cc02384e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C20 H21 N5 O4'
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.280(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   8.4177(3)
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_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      50.38
_cell_measurement_theta_min      3.52
_cell_volume                     1874.73(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10266
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        50.505
_diffrn_reflns_theta_max         50.505
_diffrn_reflns_theta_min         3.523
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_type   ?multi-scan?
_exptl_absorpt_process_details   SADABS-2016/2--Bruker
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
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_exptl_transmission_factor_max   0.7500
_exptl_transmission_factor_min   0.6061
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1606
_reflns_number_total             1965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02384e2.cif
_cod_data_source_block           LXF_182_0ma
_cod_depositor_comments          'Adding full bibliography for 7128477.cif.'
_cod_original_cell_volume        1874.72(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128477
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.6061
_shelx_estimated_absorpt_t_max   0.7500
_shelx_res_checksum              42109