Lewis Acid Catalyzed Inverse-Electron-Demand Diels-Alder Reaction of Tropones
Pingfan Li; Hisashi Yamamoto; Journal of the American Chemical Society 131 (2009) 16628–16629; doi:10.1021/ja908127f

data_4105396
_publ_section_title
;
 Lewis Acid Catalyzed Inverse-Electron-Demand Diels-Alder Reaction of
 Tropones
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16628
_journal_page_last               16629
_journal_paper_doi               10.1021/ja908127f
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C9 H7 Br O2'
_chemical_formula_weight         227.05
_space_group_IT_number           1
_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                95.088(3)
_cell_angle_beta                 93.518(3)
_cell_angle_gamma                91.218(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2960(13)
_cell_length_b                   6.7430(14)
_cell_length_c                   9.347(2)
_cell_measurement_temperature    100(2)
_cell_volume                     394.37(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4654
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_correction_T_min  0.2891
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.116(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                3263
_reflns_number_total             3526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908127f_si_003.cif
_cod_data_source_block           ping02s
_cod_original_cell_volume        394.38(14)
_cod_database_code               4105396