Design, Synthesis, and Antifungal Activity of Novel Thiophene/Furan-1,3,4-Oxadiazole Carboxamides as Potent Succinate Dehydrogenase Inhibitors.
Yang, Zihui; Sun, Yue; Liu, Qingsong; Li, Aliang; Wang, Wenyan; Gu, Wen; Journal of agricultural and food chemistry 69 (2021) 13373–13385; doi:10.1021/acs.jafc.1c03857

data_1565500
_publ_section_title
;
 Design, Synthesis, and Antifungal Activity of Novel
 Thiophene/Furan-1,3,4-Oxadiazole Carboxamides as Potent Succinate
 Dehydrogenase Inhibitors.
;
_journal_issue                   45
_journal_name_full               'Journal of agricultural and food chemistry'
_journal_page_first              13373
_journal_page_last               13385
_journal_paper_doi               10.1021/acs.jafc.1c03857
_journal_volume                  69
_journal_year                    2021
_chemical_formula_sum            'C15 H10 F3 N3 O2 S'
_chemical_formula_weight         353.32
_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_method           SHELXL-2014/7
_audit_update_record
;
2021-02-06 # Formatted by publCIF

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_cell_angle_alpha                105.521(2)
_cell_angle_beta                 92.920(2)
_cell_angle_gamma                102.470(2)
_cell_formula_units_Z            2
_cell_length_a                   5.60030(10)
_cell_length_b                   10.1540(3)
_cell_length_c                   13.8448(3)
_cell_measurement_reflns_used    11399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3101
_cell_measurement_theta_min      3.3400
_cell_volume                     735.72(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16027
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.226
_diffrn_reflns_theta_min         3.335
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.31102
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0128(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2850
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0543
_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^)+(0.1000P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2767
_reflns_number_total             2850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jf1c03857_si_002.cif
_cod_data_source_block           X
_cod_database_code               1565500
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              75806
_shelx_hkl_checksum              57616
_publcif_funding_html
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