Direct Synthesis of Fluorescent 1,3a,6a-Triazapentalene Derivatives via Click-Cyclization-Aromatization Cascade Reaction
Kosuke Namba; Ayumi Osawa; Shoji Ishizaka; Noboru Kitamura; Keiji Tanino; Journal of the American Chemical Society 133 (2011) 11466–11469; doi:10.1021/ja203917r

data_4106471
_publ_section_title
;
 Direct Synthesis of Fluorescent 1,3a,6a-Triazapentalene Derivatives via
 Click-Cyclization-Aromatization Cascade Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11466
_journal_page_last               11469
_journal_paper_doi               10.1021/ja203917r
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C12 H8 N4 '
_chemical_formula_sum            'C12 H8 N4'
_chemical_formula_weight         208.22
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.851(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.8663(17)
_cell_length_b                   13.572(3)
_cell_length_c                   11.058(3)
_cell_measurement_reflns_used    2270
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1000.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123.1
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8223
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 1296647257
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       platelet
_exptl_crystal_F_000             432.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2257
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                1326
_reflns_number_total             2257
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja203917r_si_002.cif
_cod_data_source_block           '__101213y2'
_cod_original_formula_sum        'C12 H8 N4 '
_cod_database_code               4106471