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_7159355
_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 O10 S4, C6 H12'
_chemical_formula_sum            'C49 H64 O10 S4'
_chemical_formula_weight         941.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                90
_cell_angle_beta                 101.3240(19)
_cell_angle_gamma                90
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_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
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_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_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_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
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_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -44
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_diffrn_reflns_limit_l_min       -15
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_refine_ls_extinction_method     None
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_refine_ls_shift/su_max          0.0008152
_refine_ls_shift/su_mean         0.0000464
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 4.45P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_min              -14
_reflns_limit_k_max              44
_reflns_limit_k_min              0
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_reflns_limit_l_min              0
_reflns_number_gt                8724
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_reflns_threshold_expression     I>2.0\s(I)
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_oxford_refine_ls_r_factor_ref   0.0512
_oxford_refine_ls_scale          0.10599(2)
_oxford_reflns_number_all        10265
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_cod_data_source_block           12a
_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        4987.7(5)
_cod_original_sg_symbol_Hall     '-P 2yab '
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               7159355
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)