Tetrazolopyrimidine-tethered phenothiazine molecular hybrids: synthesis, biological and molecular docking studies
Iniyaval, Shunmugam; Saravanan, Vadivel; Mai, Chun-Wai; Ramalingan, Chennan; New Journal of Chemistry 48 (2024) 13384–13396; doi:10.1039/D3NJ05817D

data_7063292
_publ_section_title
;
 Tetrazolopyrimidine-tethered phenothiazine molecular hybrids: synthesis,
 biological and molecular docking studies
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13384
_journal_page_last               13396
_journal_paper_doi               10.1039/D3NJ05817D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C24 H26 N9 O2 S'
_chemical_formula_weight         504.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.44(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.83(3)
_cell_length_b                   11.46(2)
_cell_length_c                   13.39(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2276(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49353
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.761
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1060
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0592P)^2^+0.8582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3959
_reflns_number_total             7086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05817d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7063292.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063292
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              61499
_shelx_hkl_checksum              14401