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_7244430
_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'
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_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-2018/3
_audit_update_record
;
2021-12-31 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                85.84(3)
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_cell_angle_gamma                71.60(3)
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_cell_length_b                   10.866(2)
_cell_length_c                   11.901(2)
_cell_measurement_reflns_used    2739
_cell_measurement_temperature    113(2)
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_cell_measurement_theta_min      1.7431
_cell_volume                     1044.5(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0814
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9891
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.743
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.200
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_refine_diff_density_max         1.068
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         3664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2429
_reflns_number_total             3664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1md00402f2.cif
_cod_data_source_block           shelxl_CCDC1
_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_original_cell_volume        1044.6(4)
_cod_database_code               7244430
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              26113