Discovery of Novel Thiazole Carboxamides as Antifungal Succinate Dehydrogenase Inhibitors.
Guo, Xiaofeng; Zhao, Bin; Fan, Zhijin; Yang, Dongyan; Zhang, Nailou; Wu, Qifan; Yu, Bin; Zhou, Shuang; Kalinina, Tatiana A.; Belskaya, Nataliya P.; Journal of agricultural and food chemistry 67 (2019) 1647–1655; doi:10.1021/acs.jafc.8b06935

data_1552556
_publ_section_title
;
 Discovery of Novel Thiazole Carboxamides as Antifungal Succinate
 Dehydrogenase Inhibitors.
;
_journal_issue                   6
_journal_name_full               'Journal of agricultural and food chemistry'
_journal_page_first              1647
_journal_page_last               1655
_journal_paper_doi               10.1021/acs.jafc.8b06935
_journal_volume                  67
_journal_year                    2019
_chemical_formula_sum            'C16 H18 N2 O2 S'
_chemical_formula_weight         302.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
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_audit_creation_method           SHELXL-2014/8
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.488(4)
_cell_length_b                   8.8509(18)
_cell_length_c                   9.5081(19)
_cell_measurement_reflns_used    3576
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9544
_cell_measurement_theta_min      1.1745
_cell_volume                     1459.1(5)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            16962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         27.854
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             640
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1434P)^2^+0.5435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             3462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jf8b06935_si_001.cif
_cod_data_source_block           R20180621A1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1552556
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              24015
_shelx_hkl_checksum              61184