Wavelength Control of Diastereodifferentiating Paternó-Büchi Reaction of Chiral Cyanobenzoates with Diphenylethene through Direct versus Charge-Transfer Excitation
Kazuyuki Matsumura; Tadashi Mori; Yoshihisa Inoue; Journal of the American Chemical Society 131 (2009) 17076–17077; doi:10.1021/ja907156j

data_4105404
_publ_contact_author_email       tmori@chem.eng.osaka-u.ac.jp
_publ_contact_author_fax         +81-6-6879-7923
_publ_contact_author_name        'Tadashi Mori'
_publ_contact_author_phone       +81-6-6879-7921
_publ_section_title
;
 Wavelength Control of Diastereodifferentiating Patern\'o-B\"uchi Reaction
 of Chiral Cyanobenzoates with Diphenylethene through Direct versus
 Charge-Transfer Excitation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17076
_journal_page_last               17077
_journal_paper_doi               10.1021/ja907156j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C26 H25 N O2 '
_chemical_formula_sum            'C26 H25 N O2'
_chemical_formula_weight         383.49
_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'
_audit_creation_date             2006-12-13
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 90.000(4)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5836(8)
_cell_length_b                   12.2635(8)
_cell_length_c                   18.164(2)
_cell_measurement_reflns_used    13304
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     2134.8(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       prism
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  0 Friedel Pairs'
_refine_ls_abs_structure_Flack   3(4)
_refine_ls_extinction_coef       208(63)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     337
_refine_ls_number_reflns         2287
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.0490
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2271
_reflns_number_total             2802
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja907156j_si_002.cif
_cod_data_source_block           '_km-oxetane'
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C26 H25 N O2 '
_cod_database_code               4105404