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_4026389
_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         'C22 H33 N O5 '
_chemical_formula_sum            'C22 H33 N O5'
_chemical_formula_weight         391.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2009-06-17
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 112.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.29(2)
_cell_length_b                   14.844(11)
_cell_length_c                   13.00(2)
_cell_measurement_reflns_used    164
_cell_measurement_temperature    120.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2197(5)
_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    SIR92
_diffrn_ambient_temperature      120.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            paleyellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       prism
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       242.3(39)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
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_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6140\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                2102
_reflns_number_total             5005
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo2006945_si_004.cif
_cod_data_source_block           '__Syn-5c'
_cod_original_cell_volume        2196.5(51)
_cod_original_formula_sum        'C22 H33 N O5 '
_cod_database_code               4026389