Intramolecular [2+2+2] cycloaddition of bis(propargylphenyl)carbodiimides: synthesis of L-shaped pi-extended compounds with pyrrolo[1,2-a][1,8]naphthyridine corner units
Takashi Otani; Takao Saito; Ryota Sakamoto; Hiroyuki Osada; Akihito Hirahara; Naoki Furukawa; Noriki Kutsumura; Tsukasa Matsuo; Kohei Tamao; Chem.Commun. 49 (2013) 6206–; doi:10.1039/c3cc42792g

data_7109441
_publ_section_title
;
 Intramolecular [2+2+2] cycloaddition of
 bis(propargylphenyl)carbodiimides: synthesis of L-shaped pi-extended
 compounds with pyrrolo[1,2-a][1,8]naphthyridine corner units
;
_journal_name_full               Chem.Commun.
_journal_page_first              6206
_journal_paper_doi               10.1039/c3cc42792g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C25 H18 N2 '
_chemical_formula_sum            'C25 H18 N2'
_chemical_formula_weight         346.43
_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'
_cell_angle_alpha                76.717(4)
_cell_angle_beta                 87.166(5)
_cell_angle_gamma                83.238(5)
_cell_formula_units_Z            4
_cell_length_a                   8.4955(15)
_cell_length_b                   11.1198(19)
_cell_length_c                   19.241(3)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1756.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21415
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brownish-red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7983
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0784P)^2^+1.3675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                6388
_reflns_number_total             7983
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc42792g.txt
_cod_data_source_block           '__collect'
_cod_original_formula_sum        'C25 H18 N2 '
_cod_database_code               7109441