Synthesis, Properties, and NAD^+^-NADH-Type Redox Ability of 14-Substituted 1,3-Dimethyl-5,10-methanocycloundeca[4,5]pyrrolo [2,3-d]pyrimidine-2,4(1,3H)-dionylium Tetrafluoroborates and Their Hydride Adducts
Kazuhiro Igarashi; Yohei Yamaguchi; Yuhki Mitsumoto; Shin-ichi Naya; Makoto Nitta; Journal of Organic Chemistry 71 (2006) 2690–2698; doi:10.1021/jo052495m

data_4021601
_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 NAD^+^-NADH-Type Redox Ability
 of 14-Substituted 1,3-Dimethyl-5,10-methanocycloundeca[4,5]pyrrolo
 [2,3-d]pyrimidine-2,4(1,3H)-dionylium Tetrafluoroborates
 and Their Hydride Adducts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2690
_journal_page_last               2698
_journal_paper_doi               10.1021/jo052495m
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C19 H18 B F4 N3 O2 '
_chemical_formula_sum            'C19 H18 B F4 N3 O2'
_chemical_formula_weight         407.17
_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             2004-01-13
_audit_creation_method           'by CrystalStructure v3.10'
_cell_angle_alpha                88.68(3)
_cell_angle_beta                 87.48(3)
_cell_angle_gamma                113.86(3)
_cell_formula_units_Z            2
_cell_length_a                   7.481(3)
_cell_length_b                   10.144(4)
_cell_length_c                   12.684(5)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      3.2
_cell_volume                     878.6(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9918
_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  0.020
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4098
_diffrn_reflns_theta_full        20.76
_diffrn_reflns_theta_max         20.76
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Dark
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             420.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1386
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0300
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.1000\s^2^(Fo) + 0.1000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                1386
_reflns_number_total             1813
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo052495msi20051203_024319.cif
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C19 H18 B F4 N3 O2 '
_cod_database_code               4021601