A novel 1-benzoazepine-derived Michael acceptor and its hetero-adducts active against MRSA.
Caletková, Oľga; Pinčeková, Lucia; Nováčiková, Jana; Gyepes, Róbert; Olejníková, Petra; Pôbiš, Peter; Kanďárová, Helena; Berkeš, Dušan; Organic & biomolecular chemistry 22 (2024) 9394–9402; doi:10.1039/d4ob01501k

data_7160330
_publ_section_title
;
 A novel 1-benzoazepine-derived Michael acceptor and its hetero-adducts
 active against MRSA.
;
_journal_issue                   48
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9394
_journal_page_last               9402
_journal_paper_doi               10.1039/d4ob01501k
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C18 H15 N O4 S'
_chemical_formula_sum            'C18 H15 N O4 S'
_chemical_formula_weight         341.37
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-06 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.961(3)
_cell_angle_beta                 97.508(3)
_cell_angle_gamma                100.781(3)
_cell_formula_units_Z            8
_cell_length_a                   11.1923(5)
_cell_length_b                   14.2470(6)
_cell_length_c                   20.8183(9)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.4215
_cell_measurement_theta_min      3.5153
_cell_volume                     3165.9(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34489
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.541
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       bar
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0553P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8511
_reflns_number_total             11553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01501k2.cif
_cod_data_source_block           dbt9
_cod_database_code               7160330
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.539
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              90288