Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes - stereomutation of sulfoxide groups.
Broftová, N; Landovský, T; Dvořáková, H; Eigner, V.; Krupička, M; Lhoták, P; Organic & biomolecular chemistry 21 (2023) 4620–4630; doi:10.1039/d3ob00530e

data_7159354
_publ_section_title
;
 Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes -
 stereomutation of sulfoxide groups.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4620
_journal_page_last               4630
_journal_paper_doi               10.1039/d3ob00530e
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C43 H52 O12 S4'
_chemical_formula_sum            'C43 H52 O12 S4'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                70.921(2)
_cell_angle_beta                 89.7620(14)
_cell_angle_gamma                83.5928(17)
_cell_formula_units_Z            4
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_cell_length_c                   19.5984(4)
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_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33660
_diffrn_reflns_theta_full        67.921
_diffrn_reflns_theta_max         74.638
_diffrn_reflns_theta_min         2.934
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.85
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_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            colourless
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_refine_ls_number_reflns         18212
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0588
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_refine_ls_shift/su_max          0.0017698
_refine_ls_shift/su_mean         0.0000513
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 4.91P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1360
_refine_ls_wR_factor_gt          0.1286
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_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              -20
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                15668
_reflns_number_total             18214
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.01
_oxford_diffrn_Wilson_scale      0.22
_oxford_refine_ls_r_factor_ref   0.0588
_oxford_refine_ls_scale          2.632(15)
_oxford_reflns_number_all        18214
_cod_data_source_file            d3ob00530e2.cif
_cod_data_source_block           11a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7159351--7159355.cif.
;
_cod_original_cell_volume        4591.58(17)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7159354
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0588
_oxford_refine_ls_wr_factor_all  0.1361
_platon_squeeze_void_probe_radius 1.20