Thermodynamic Aspects of Thermal Decomposition and Charge-Transfer-Induced Chemiluminescent Decomposition for Bicyclic Dioxetanes Bearing a 4-(Benzothiazol-2-yl)-3-hydroxyphenyl Moiety
Masatoshi Tanimura; Nobuko Watanabe; Hisako K. Ijuin; Masakatsu Matsumoto; Journal of Organic Chemistry 75 (2010) 3678–3684; doi:10.1021/jo100449m

data_4025453
_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
;
 Thermodynamic Aspects of Thermal Decomposition and
 Charge-Transfer-Induced Chemiluminescent Decomposition for Bicyclic
 Dioxetanes Bearing a 4-(Benzothiazol-2-yl)-3-hydroxyphenyl Moiety
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3678
_journal_page_last               3684
_journal_paper_doi               10.1021/jo100449m
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C21 H21 N O4 S '
_chemical_formula_sum            'C21 H21 N O4 S'
_chemical_formula_weight         383.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2010-01-08
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 108.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.88(3)
_cell_length_b                   6.535(9)
_cell_length_c                   21.02(7)
_cell_measurement_reflns_used    79
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1811(8)
_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      100.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_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  0.068
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19351
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       41.3(32)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4144
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.6240\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                1696
_reflns_number_total             4144
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo100449m_si_002.cif
_cod_data_source_block           '__1b'
_cod_original_cell_volume        1811.3(78)
_cod_original_formula_sum        'C21 H21 N O4 S '
_cod_database_code               4025453