Chiral Brønsted acid-catalyzed inverse electron-demand aza Diels-Alder reaction.
Akiyama, Takahiko; Morita, Hisashi; Fuchibe, Kohei; Journal of the American Chemical Society 128 (2006) 13070–13071; doi:10.1021/ja064676r

data_4101379
_publ_section_title
;
 Chiral Br\/onsted acid-catalyzed inverse electron-demand aza
 Diels-Alder reaction.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13070
_journal_page_last               13071
_journal_paper_doi               10.1021/ja064676r
_journal_volume                  128
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C17 H16 Br N O2 '
_chemical_formula_sum            'C17 H16 Br N O2'
_chemical_formula_weight         346.22
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.208(4)
_cell_length_b                   9.538(10)
_cell_length_c                   18.83(6)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.1
_cell_volume                     1474(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.139
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6686
_diffrn_reflns_theta_full        31.62
_diffrn_reflns_theta_max         31.62
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             704.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       10(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1094
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.2170\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                1075
_reflns_number_total             2517
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja064676rsi20060828_080829.cif
_cod_data_source_block           '__20060824-1'
_cod_original_formula_sum        'C17 H16 Br N O2 '
_cod_database_code               4101379