Synthesis, Properties, and Oxidizing Ability of 9,11-Dimethylbenzocyclohepta[6,7-b]pyrimido[5,4-d]furan- 10(9H),12(11H)-dionylium Tetrafluoroborate
Shin-ichi Naya; Takeshi Tokunaka; Makoto Nitta; Journal of Organic Chemistry 68 (2003) 9317–9321; doi:10.1021/jo035274u

data_4022578
_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
 9,11-Dimethylbenzocyclohepta[6,7-b]pyrimido[5,4-d]furan-
 10(9H),12(11H)-dionylium Tetrafluoroborate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9317
_journal_page_last               9321
_journal_paper_doi               10.1021/jo035274u
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C17 H13 B F4 N2 O3 '
_chemical_formula_sum            'C17 H13 B F4 N2 O3'
_chemical_formula_weight         380.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2002-10-15
_audit_creation_method           'by CrystalStructure v3.00'
_cell_angle_alpha                93.47(2)
_cell_angle_beta                 103.69(2)
_cell_angle_gamma                114.54(1)
_cell_formula_units_Z            2
_cell_length_a                   7.862(2)
_cell_length_b                   7.873(2)
_cell_length_c                   14.511(4)
_cell_measurement_reflns_used    3538
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     780.9(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9821
_diffrn_measured_fraction_theta_max 0.9821
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7357
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             388.00
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2395
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2395
_reflns_number_total             3510
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo035274usi20030901_030021.cif
_cod_data_source_block           '_Compd_11_____________________'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C17 H13 B F4 N2 O3 '
_cod_database_code               4022578