Synthesis and amide imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kinetics via FWO and KAS models
Al-Zaqri, Nabil; Khatib, Tamer; Alsalme, Ali; Alharthi, Fahad A.; Zarrouk, Abdelkader; Warad, Ismail; RSC Advances 10 (2020) 2037–2048; doi:10.1039/C9RA09831C

data_7239749
_publ_section_title
;
 Synthesis and amide imidic prototropic tautomerization in
 thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and
 isoconversional kinetics via FWO and KAS models
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2037
_journal_page_last               2048
_journal_paper_doi               10.1039/C9RA09831C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C5 H6 N2 O S'
_chemical_formula_sum            'C5 H6 N2 O S'
_chemical_formula_weight         142.18
_chemical_name_systematic
; 
 thiophene.... 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-29 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.00(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.069(4)
_cell_length_b                   8.501(2)
_cell_length_c                   12.518(3)
_cell_measurement_reflns_used    682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1306
_cell_measurement_theta_min      3.2858
_cell_volume                     639.6(5)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -37.00  -11.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -      -17.9289  -77.0000    0.0000 26

  2 omega  -87.00  -55.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -      -17.9289  -77.0000    0.0000 32

  3 omega   67.00   93.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -       18.7101 -162.0000  -16.0000 26

  4 omega  -43.00   48.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -       18.7101  -77.0000   30.0000 91

  5 omega   -9.00   47.00   1.0000    9.2800
omega____ theta____ kappa____ phi______ frames
    -       18.7101   25.0000  -30.0000 56

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2455
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.7141
_exptl_crystal_size_mid          0.1180
_exptl_crystal_size_min          0.0820
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                911
_reflns_number_total             1131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra09831c1.cif
_cod_data_source_block           exp_621
_cod_depositor_comments
;
       Adding full bibliography for 7239749.cif.

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10 H12 N4 O2 S2'
_cod_original_formula_weight         284.36
_cod_original_formula_moiety         'C10 H12 N4 O2 S2'
_cod_original_formula_units_Z            2
_cod_database_code               7239749