Ketone transformation as a pathway to inherently chiral rigidified calix[4]arenes.
Tlustý, Martin; Spálovská, Dita; Kohout, Michal; Eigner, Václav; Lhoták, Pavel; Chemical communications (Cambridge, England) 56 (2020) 12773–12776; doi:10.1039/d0cc05352j

data_7127247
_publ_section_title
;
 Ketone transformation as a pathway to inherently chiral rigidified
 calix[4]arenes.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12773
_journal_page_last               12776
_journal_paper_doi               10.1039/d0cc05352j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C41 H46 O6'
_chemical_formula_sum            'C41 H46 O6'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.9902(18)
_cell_angle_gamma                90
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_cell_length_b                   12.6174(7)
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_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)'
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_diffrn_reflns_limit_l_min       -20
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_exptl_crystal_density_meas      ?
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.0085034
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 3.64P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              0
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_reflns_threshold_expression     I>2.0\s(I)
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_oxford_refine_ls_r_factor_ref   0.0743
_oxford_refine_ls_scale          0.12282(6)
_oxford_reflns_number_all        7334
_cod_data_source_file            d0cc05352j2.cif
_cod_data_source_block           8
_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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127245--7127248.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7127247
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0751
_oxford_refine_ls_wr_factor_all  0.1676