Synthesis of All Stereoisomers of Sulfinylcalix[4]arenes
Naoya Morohashi; Hiroshi Katagiri; Nobuhiko Iki; Yusuke Yamane; Chizuko Kabuto; Tetsutaro Hattori; Sotaro Miyano; Journal of Organic Chemistry 68 (2003) 2324–2333; doi:10.1021/jo026801x

data_4022354
_publ_section_title
;
 Synthesis of All Stereoisomers of Sulfinylcalix[4]arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2324
_journal_page_last               2333
_journal_paper_doi               10.1021/jo026801x
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C45 H57 Cl3 O8 S4 '
_chemical_formula_sum            'C45 H57 Cl3 O8 S4'
_chemical_formula_weight         960.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.730(8)
_cell_angle_beta                 105.340(3)
_cell_angle_gamma                99.450(3)
_cell_formula_units_Z            2
_cell_length_a                   11.430(2)
_cell_length_b                   14.940(3)
_cell_length_c                   16.120(5)
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    230.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     2640.1841
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.8618
_diffrn_measured_fraction_theta_max 0.8618
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20493
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         4529
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4529
_reflns_number_total             10004
_reflns_threshold_expression     F^2^>5.0\s(F^2^)
_cod_data_source_file            jo026801xsi20030127_123539_5.cif
_cod_data_source_block           compound_16rcct
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H57 Cl3 O8 S4 '
_cod_database_code               4022354