Synthesis, Properties, and Oxidizing Ability of Areno-Annulated 1,3-Dimethyl-10-phenylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine- 2,4(1,3H)-dionylium Ions
Shin-ichi Naya; Hiroshi Ohtoshi; Makoto Nitta; Journal of Organic Chemistry 71 (2006) 176–184; doi:10.1021/jo051777j

data_4021355
_publ_contact_author_email       snaya@ruri.waseda.jp
_publ_contact_author_fax         +81-3-3208-2735
_publ_contact_author_name        ' Shin-ichi Naya '
_publ_contact_author_phone       +81-3-5286-3236
_publ_section_title
;
 Synthesis, Properties, and Oxidizing Ability of Areno-Annulated
 1,3-Dimethyl-10-phenylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine-
 2,4(1,3H)-dionylium Ions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              176
_journal_page_last               184
_journal_paper_doi               10.1021/jo051777j
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C23 H18 B F4 N3 O2 '
_chemical_formula_sum            'C23 H18 B F4 N3 O2'
_chemical_formula_weight         455.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-10-17
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.258(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.308(4)
_cell_length_b                   11.827(5)
_cell_length_c                   18.955(9)
_cell_measurement_reflns_used    14945
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     2022.6(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18733
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3068
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.0083
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0050Fo^2^ + 0.1000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3046
_reflns_number_total             4613
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo051777jsi20051018_043639.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H18 B F4 N3 O2 '
_cod_database_code               4021355