Crucial Dependence of Chemiluminescence Efficiency on the Syn/AntiConformation for Intramolecular Charge-Transfer-Induced Decomposition of Bicyclic Dioxetanes Bearing an Oxidoaryl Group
Masakatsu Matsumoto; Haruna Suzuki; Nobuko Watanabe; Hisako K. Ijuin; Jiro Tanaka; Chizuko Tanaka; Journal of Organic Chemistry 76 (2011) 5006–5017; doi:10.1021/jo2006945

data_4026386
_publ_contact_author_email       matsumo-chem@kanagawa-u.ac.jp
_publ_contact_author_fax         81(463)589684
_publ_contact_author_name        'Professor Masakatsu Matsumoto'
_publ_contact_author_phone       81(463)594111
_publ_section_title
;
 Crucial Dependence of Chemiluminescence Efficiency on the
 Syn/AntiConformation for Intramolecular Charge-Transfer-Induced
 Decomposition of Bicyclic Dioxetanes Bearing an Oxidoaryl Group
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5006
_journal_page_last               5017
_journal_paper_doi               10.1021/jo2006945
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C25 H33 N O5 0.25(C6H14)'
_chemical_formula_sum            'C26.5 H36.5 N O5'
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-11-19
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                96.80(3)
_cell_angle_beta                 91.23(3)
_cell_angle_gamma                113.75(4)
_cell_formula_units_Z            4
_cell_length_a                   13.21(2)
_cell_length_b                   13.85(2)
_cell_length_c                   15.11(2)
_cell_measurement_reflns_used    202
_cell_measurement_temperature    120.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2505(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      120.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9610
_diffrn_measured_fraction_theta_max 0.9610
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[0.0005Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           '__Anti-5b'
_cod_original_cell_volume        2504.5(57)
_cod_original_formula_sum        'C26.50 H36.50 N O5 '
_cod_database_code               4026386