Stereoselective Tandem Cascade Furan Cycloadditions
Alejandro Criado; Manuel Vilas-Varela; Agustín Cobas; Dolores Pérez; Diego Peña; Enrique Guitián; Journal of Organic Chemistry 78 (2013) 12637–12649; doi:10.1021/jo4022265

data_4028875
_publ_section_title
;
 Stereoselective Tandem Cascade Furan Cycloadditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              12637
_journal_page_last               12649
_journal_paper_doi               10.1021/jo4022265
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C38 H24 O3'
_chemical_formula_sum            'C38 H24 O3'
_chemical_formula_weight         528.57
_chemical_name_common            gr1ac367F3
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.658(3)
_cell_angle_beta                 93.541(3)
_cell_angle_gamma                92.639(3)
_cell_formula_units_Z            4
_cell_length_a                   9.3481(4)
_cell_length_b                   15.1543(8)
_cell_length_c                   17.5589(8)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.03
_cell_measurement_theta_min      2.51
_cell_volume                     2417.8(2)
_computing_cell_refinement       'APEX v2010.9-1 (BRUKER AXS, 2010)'
_computing_data_collection       'APEX v2010.9-1 (BRUKER AXS, 2010)'
_computing_data_reduction        'APEX v2010.9-1 (BRUKER AXS, 2010)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1407
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5074
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         5074
_refine_ls_number_restraints     1086
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+2.3287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                2504
_reflns_number_total             5074
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo4022265_si_004.cif
_cod_data_source_block           gt05cka1n
_cod_database_code               4028875