Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis.
Basri, Rabia; Khalid, Muhammad; Shafiq, Zahid; Tahir, Muhammad Suleman; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Naseer, Muhammad Moazzam; Braga, Ataualpa Albert Carmo; ACS omega 5 (2020) 30176–30188; doi:10.1021/acsomega.0c04653

data_4518224
_publ_section_title
;
 Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT,
 Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis.
;
_journal_issue                   46
_journal_name_full               'ACS omega'
_journal_page_first              30176
_journal_page_last               30188
_journal_paper_doi               10.1021/acsomega.0c04653
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C24 H25 N3 O3 S'
_chemical_formula_moiety         'C24 H25 N3 O3 S'
_chemical_formula_sum            'C24 H25 N3 O3 S'
_chemical_formula_weight         435.53
_chemical_name_systematic
;
(2E)-N-cyclohexyl-2-({2-[(2-oxo-2H-1-benzopyran-3-yl)methoxy]phenyl}
methylidene)hydrazine-1-carbothioamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.8975(13)
_cell_length_b                   11.9162(8)
_cell_length_c                   41.526(3)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.111
_cell_volume                     8856.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.11
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            48611
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0585P)^2^+5.8106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                4680
_reflns_number_total             8699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ao0c04653_si_002.cif
_cod_data_source_block           RB2BZU
_cod_depositor_comments
'Adding full bibliography for 4518223--4518224.cif.'
_cod_original_cell_volume        8856.3(10)
_cod_database_code               4518224
_shelx_shelxl_version_number     2018/3