Unusual tellurium(iv) mediated cyclisation diols into dihydroxazoles with potential anticancer activity
D’Arcy, Kenneth; Schäfer, Tim; De Franco, Michele; Ricco, Raffaele; Gandin, Valentina; Sanz Miguel, Pablo J.; Montagner, Diego; New Journal of Chemistry 47 (2023) 18485–18491; doi:10.1039/D3NJ03186A

data_7062748
_publ_section_title
;
 Unusual tellurium(iv) mediated cyclisation diols into dihydroxazoles with
 potential anticancer activity
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18485
_journal_page_last               18491
_journal_paper_doi               10.1039/D3NJ03186A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '2(C14 H17 F3 N O), Cl6 Te'
_chemical_formula_sum            'C28 H34 Cl6 F6 N2 O2 Te'
_chemical_formula_weight         884.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'Fourier Difference Synthesis'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-03 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8384(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   7.4413(6)
_cell_length_c                   23.8477(19)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.56
_cell_volume                     3475.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.196
_diffrn_reflns_theta_min         1.708
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         0.550
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0248P)^2^+3.1091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4499
_reflns_number_total             4829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03186a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062748--7062750.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062748
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              22985