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_4026704
_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         'C17 H21 I O3 '
_chemical_formula_sum            'C17 H21 I O3'
_chemical_formula_weight         400.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.85(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.499(16)
_cell_length_b                   5.735(8)
_cell_length_c                   19.515(20)
_cell_measurement_reflns_used    13364
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1728(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15625
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.603
_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    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             800.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.08
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2917
_refine_ls_R_factor_gt           0.0468
_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)
    430.7150    588.9600    163.5350
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2898
_reflns_number_total             3940
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo201609r_si_002.cif
_cod_data_source_block           '_110215-3'
_cod_original_cell_volume        1729(3)
_cod_original_formula_sum        'C17 H21 I O3 '
_cod_database_code               4026704