Photoinduced Tandem Three-Component Coupling of Propanedinitrile, 2,5-Dimethylhexa-2,4-diene, and Cyanoarenes
Maki Ohashi; Keisuke Nakatani; Hajime Maeda; Kazuhiko Mizuno; Journal of Organic Chemistry 73 (2008) 8348–8351; doi:10.1021/jo801624q

data_4023819
_publ_contact_author_address
;Department of Applied Chemistry, 
Graduate School of Engineering, 
Osaka Prefecture University, 
1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531, 
JAPAN
;
_publ_contact_author_email       mizuno@chem.osakafu-u.ac.jp
_publ_contact_author_fax         81(72)2549289
_publ_contact_author_name        'Professor Kazuhiko Mizuno'
_publ_contact_author_phone       81(72)2549289
_publ_section_title
;
 Photoinduced Tandem Three-Component Coupling of
 Propanedinitrile, 2,5-Dimethylhexa-2,4-diene, and Cyanoarenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8348
_journal_page_last               8351
_journal_paper_doi               10.1021/jo801624q
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C20 H17 N5'
_chemical_formula_sum            'C20 H17 N5'
_chemical_formula_weight         327.39
_chemical_name_systematic
2-[trans-4-(2,4,5-tricyanophenyl)-1,1,4-trimethylpent-2-enyl]propanedinitrile
_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             2007-08-23
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                98.94(4)
_cell_angle_beta                 100.46(4)
_cell_angle_gamma                94.32(3)
_cell_formula_units_Z            2
_cell_length_a                   7.923(6)
_cell_length_b                   8.614(7)
_cell_length_c                   13.870(15)
_cell_measurement_reflns_used    3178
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     914.3(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4101
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Rigaku RAXIS-RAPID'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2173
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.5853    -0.9938    6.0419
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2141
_reflns_number_total             4101
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo801624q_si_002.cif
_cod_data_source_block           '_ohashi6-2'
_cod_database_code               4023819