Regio- and Stereoselective Multisubstituted Enol Ester Synthesis
Noriko Okamoto; Yoshihisa Miwa; Hideki Minami; Kei Takeda; Reiko Yanada; Journal of Organic Chemistry 76 (2011) 9133–9138; doi:10.1021/jo201609r

data_4026703
_publ_section_title
;
 Regio- and Stereoselective Multisubstituted Enol Ester Synthesis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9133
_journal_page_last               9138
_journal_paper_doi               10.1021/jo201609r
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C21 H23 I O6 S '
_chemical_formula_sum            'C21 H23 I O6 S'
_chemical_formula_weight         530.37
_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                88.81(3)
_cell_angle_beta                 84.98(3)
_cell_angle_gamma                85.27(2)
_cell_formula_units_Z            2
_cell_length_a                   5.649(4)
_cell_length_b                   11.099(6)
_cell_length_c                   18.312(14)
_cell_measurement_reflns_used    10312
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     1139.7(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11121
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4191
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    179.1790    214.1050    38.6184
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                4191
_reflns_number_total             5113
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo201609r_si_001.cif
_cod_data_source_block           '_110209'
_cod_original_cell_volume        1139.6(13)
_cod_original_formula_sum        'C21 H23 I O6 S '
_cod_database_code               4026703