Acetylene containing 2-(2-hydrazinyl)thiazole derivatives: design, synthesis, and in vitro and in silico evaluation of antimycobacterial activity against Mycobacterium tuberculosis
Maganti, Lakshmi Haritha Bharathi; Ramesh, Deepthi; Vijayakumar, Balaji Gowrivel; Khan, Mohd Imran K.; Dhayalan, Arunkumar; Kamalraja, Jayabal; Kannan, Tharanikkarasu; RSC Advances 12 (2022) 8771–8782; doi:10.1039/D2RA00928E

data_7244659
_publ_section_title
;
 Acetylene containing 2-(2-hydrazinyl)thiazole derivatives: design,
 synthesis, and in vitro and in silico evaluation of antimycobacterial
 activity against Mycobacterium tuberculosis
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              8771
_journal_page_last               8782
_journal_paper_doi               10.1039/D2RA00928E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C18 H14 N4 O S'
_chemical_formula_sum            'C18 H14 N4 O S'
_chemical_formula_weight         334.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc26fjnv
_audit_creation_date             2020-10-15
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2016.03.30 svn.r3266 for Rigaku Oxford Diffraction, GUI svn.r5168)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.716(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6038(7)
_cell_length_b                   9.9316(7)
_cell_length_c                   16.1177(11)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2989
_cell_measurement_theta_min      3.2530
_cell_volume                     1693.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_details
;
  1 omega  -80.00  -53.00   1.0000   10.2000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -37.0000  120.0000 27

  2 omega  -27.00    2.00   1.0000   10.2000
omega____ theta____ kappa____ phi______ frames
    -      -17.1835  -57.0000  150.0000 29

  3 omega   -9.00   86.00   1.0000   10.2000
omega____ theta____ kappa____ phi______ frames
    -       19.9960   77.0000   30.0000 95

  4 omega  -46.00   45.00   1.0000   10.2000
omega____ theta____ kappa____ phi______ frames
    -       19.9960  -77.0000 -180.0000 91

  5 omega   32.00   79.00   1.0000   10.2000
omega____ theta____ kappa____ phi______ frames
    -       19.9960 -178.0000   60.0000 47
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0368484000
_diffrn_orient_matrix_UB_12      -0.0543001000
_diffrn_orient_matrix_UB_13      -0.0137143000
_diffrn_orient_matrix_UB_21      0.0438710000
_diffrn_orient_matrix_UB_22      0.0464450000
_diffrn_orient_matrix_UB_23      -0.0150848000
_diffrn_orient_matrix_UB_31      0.0348253000
_diffrn_orient_matrix_UB_32      -0.0010293000
_diffrn_orient_matrix_UB_33      0.0390662000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9712
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.5064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3176
_reflns_number_total             3990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra00928e2.cif
_cod_data_source_block           7
_cod_database_code               7244659
_chemical_oxdiff_formula         'C19 H15 N3 O S'
_chemical_oxdiff_usercomment     'YELLOW COLOUR PLATE, 298K, 0.84 0.82 0.16'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), N6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'