Mechanochemical synthesis of pyrrolo[1,2-a]indoles via consecutive C-C and C-N bond formation in presence of ionic liquid: Antimicrobial and photophysical studies †
Majee, Adinath; Pramanik, Tanmay Pramanik; Pal, Satyajit; Sultana, Nargis; Kundu, Anupam; Mukherjee, Anindita; Santra, Sougata; Begum, Naznin Ara; Rath, Jnanendra; Zyryanov, Grigory V.; Organic & Biomolecular Chemistry  (2025) –; doi:10.1039/D5OB01489A

data_7160858
_publ_section_title
;
 Mechanochemical synthesis of pyrrolo[1,2-a]indoles via consecutive C-C
 and C-N bond formation in presence of ionic liquid: Antimicrobial and
 photophysical studies &#x2020;
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/D5OB01489A
_journal_year                    2025
_chemical_formula_sum            'C30 H23 N'
_chemical_formula_weight         397.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-06-06 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3687(4)
_cell_length_b                   17.6290(7)
_cell_length_c                   11.5663(5)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      31.47
_cell_measurement_theta_min      2.21
_cell_volume                     2201.45(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39033
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0700
_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          0.1956
_refine_ls_wR_factor_ref         0.2226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5321
_reflns_number_total             7252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01489a2.cif
_cod_data_source_block           TP_64_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7160858
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59648