Fluorescent 7-azaindole N-linked 1,2,3-triazole: synthesis and study of antimicrobial, molecular docking, ADME and DFT properties
Sharma, Kanika; Tittal, Ram Kumar; Lal, Kashmiri; Mathpati, Ramling S.; D., Ghule Vikas; New Journal of Chemistry 47 (2023) 9077–9086; doi:10.1039/D3NJ00223C

data_7062404
_publ_section_title
;
 Fluorescent 7-azaindole N-linked 1,2,3-triazole: synthesis and study of
 antimicrobial, molecular docking, ADME and DFT properties
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9077
_journal_page_last               9086
_journal_paper_doi               10.1039/D3NJ00223C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C17 H14 Br N5'
_chemical_formula_sum            'C17 H14 Br N5'
_chemical_formula_weight         368.24
_chemical_name_systematic
1-((1-(4-bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-1H-pyrrolo[2,3-b]pyridine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                80.4360(10)
_cell_angle_beta                 87.5270(10)
_cell_angle_gamma                85.7270(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5829(2)
_cell_length_b                   8.3646(4)
_cell_length_c                   16.4765(8)
_cell_measurement_reflns_used    8394
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.51
_cell_volume                     756.26(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12363
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.585
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5044
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             372.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.5790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3469
_reflns_number_total             3740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00223c2.cif
_cod_data_source_block           6jula_0m_a
_cod_depositor_comments          'Adding full bibliography for 7062404.cif.'
_cod_database_code               7062404
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.736
_shelx_estimated_absorpt_t_min   0.702
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C5(H5), C14(H14), C4(H4), C16(H16), C8(H8), C1(H1),
 C11(H11), C12(H12)
;
_shelx_res_checksum              44616
_olex2_submission_special_instructions 'No special instructions were received'