5- and 6-Exocyclic Products, cis-2,3,5-Trisubstituted Tetrahydrofurans, and cis-2,3,6-Trisubstituted Tetrahydropyrans via Prins-Type Cyclization
Satish N. Chavre; Hyunah Choo; Jae Kyun Lee; Ae Nim Pae; Youseung Kim; Yong Seo Cho; Journal of Organic Chemistry 73 (2008) 7467–7471; doi:10.1021/jo800967p

data_4023702
_publ_section_title
;
 5- and 6-Exocyclic Products, cis-2,3,5-Trisubstituted Tetrahydrofurans,
 and cis-2,3,6-Trisubstituted Tetrahydropyrans via
 Prins-Type Cyclization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7467
_journal_page_last               7471
_journal_paper_doi               10.1021/jo800967p
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C19 H16 F3 N O6 S '
_chemical_formula_sum            'C19 H16 F3 N O6 S'
_chemical_formula_weight         443.39
_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'
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 94.557(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1270(10)
_cell_length_b                   7.4740(6)
_cell_length_c                   20.597(2)
_cell_measurement_reflns_used    15595
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.4
_cell_volume                     2014.4(3)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            20793
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.457
_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    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3655
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                2217
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo800967p_si_002.cif
_cod_data_source_block           compound__5a
_cod_original_formula_sum        'C19 H16 F3 N O6 S '
_cod_database_code               4023702