S-alkylation of thiacalixarenes: a long-neglected possibility in the calixarene family.
Kundrat, Ondrej; Eigner, Vaclav; Dvorakova, Hana; Lhotak, Pavel; Organic letters 13 (2011) 4032–4035; doi:10.1021/ol201546y

data_1502323
_publ_section_title
;
 S-alkylation of thiacalixarenes: a long-neglected possibility in the
 calixarene family.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              4032
_journal_page_last               4035
_journal_paper_doi               10.1021/ol201546y
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C40 H50 O4 S4, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H50 F6 O10 S6'
_chemical_formula_weight         1021.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                97.5410(17)
_cell_angle_beta                 100.6650(17)
_cell_angle_gamma                110.1651(12)
_cell_formula_units_Z            2
_cell_length_a                   9.4810(3)
_cell_length_b                   12.9970(4)
_cell_length_c                   21.7340(5)
_cell_measurement_reflns_used    8240
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2414.73(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.779
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8509
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_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.0029232
_refine_ls_shift/su_mean         3.4784825
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.12P)^2^ +14.75P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2798
_refine_ls_wR_factor_gt          0.2697
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_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                6140
_reflns_number_total             8509
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1064
_oxford_refine_ls_scale          0.3783(9)
_oxford_reflns_number_all        8509
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ol201546y_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2414.73(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1502323