Synthesis of potent antifungal 3,4-dichloroisothiazole-based strobilurins with both direct fungicidal activity and systemic acquired resistance
Yang, Dongyan; Qi, Xin; Zhou, Xinhua; Li, Zhengming; Zhou, Hongjun; Fan, Zhijin; RSC Medicinal Chemistry  (2022) –; doi:10.1039/D1MD00402F

data_7244429
_publ_section_title
;
 Synthesis of potent antifungal 3,4-dichloroisothiazole-based strobilurins
 with both direct fungicidal activity and systemic acquired resistance
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D1MD00402F
_journal_year                    2022
_chemical_formula_sum            'C19 H19 Cl2 N3 O5 S'
_chemical_formula_weight         472.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2021-12-31 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                83.69(3)
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_cell_length_c                   16.800(3)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8346
_cell_measurement_theta_min      2.4396
_cell_volume                     1071.4(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11105
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.855
_diffrn_reflns_theta_min         2.440
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.978
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0943P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3461
_reflns_number_total             5030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1md00402f2.cif
_cod_data_source_block           shelxl
_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/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7244429
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              18307