The short route to chalcogenurea-substituted 3a,6-epoxyisoindoles via an intramolecular Diels–Alder furan (IMDAF) reaction. Antibacterial and antifungal activity
Mertsalov, Dmitriy F.; Shchevnikov, Dmitriy M.; Lovtsevich, Lala V.; Novikov, Roman A.; Khrustalev, Victor N.; Grigoriev, Mikhail S.; Romanycheva, Anna A.; Shetnev, Anton A.; Bychkova, Olga P.; Trenin, Alexey S.; Zaytsev, Vladimir P.; New Journal of Chemistry 48 (2024) 12947–12959; doi:10.1039/D4NJ01174K

data_7063302
_publ_section_title
;
 The short route to chalcogenurea-substituted 3a,6-epoxyisoindoles via an
 intramolecular Diels--Alder furan (IMDAF) reaction. Antibacterial and
 antifungal activity
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12947
_journal_page_last               12959
_journal_paper_doi               10.1039/D4NJ01174K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C15 H16 N2 O2'
_chemical_formula_sum            'C15 H16 N2 O2'
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_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2023-05-27 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8340(10)
_cell_angle_gamma                90
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_cell_length_c                   5.8137(5)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.413
_cell_measurement_theta_min      3.717
_cell_volume                     1198.69(18)
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_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.989
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_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0773
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_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0578
_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^)+(0.08P)^2^+0.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2330
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01174k2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7063302--7063305.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063302
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2013-4
_shelx_res_checksum              42464
_shelx_hkl_checksum              38707