Synthesis of bicyclic 1,4-thiazepines as novel anti-<i>Trypanosoma brucei brucei</i> agents.
Vairoletti, Franco; Medeiros, Andrea; Fontán, Pablo; Meléndrez, Jennifer; Tabárez, Carlos; Salinas, Gustavo; Franco, Jaime; Comini, Marcelo A.; Saldaña, Jenny; Jancik, Vojtech; Mahler, Graciela; Saiz, Cecilia; MedChemComm 10 (2019) 1481–1487; doi:10.1039/c9md00064j

data_7123638
_publ_section_title
;
 Synthesis of bicyclic 1,4-thiazepines as novel anti-<i>Trypanosoma brucei
 brucei</i> agents.
;
_journal_issue                   8
_journal_name_full               MedChemComm
_journal_page_first              1481
_journal_page_last               1487
_journal_paper_doi               10.1039/c9md00064j
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C19 H22 Cl N O4 S2'
_chemical_formula_sum            'C19 H22 Cl N O4 S2'
_chemical_formula_weight         427.94
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-17 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   38.4608(11)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.19
_cell_measurement_theta_min      4.60
_cell_volume                     1982.80(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_number            3910
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
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_diffrn_reflns_theta_min         2.300
_diffrn_source                   'Incoatec ImuS'
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_exptl_absorpt_correction_T_max  0.753450
_exptl_absorpt_correction_T_min  0.523659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, Twinabs 2012/1'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0839P)^2^+6.6813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3624
_reflns_number_total             3910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9md00064j2.cif
_cod_data_source_block           Comp3d
_cod_depositor_comments          'Adding full bibliography for 7123638.cif.'
_cod_database_code               7123638
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.775
_shelx_res_checksum              65337