DABCO-mediated isocyanide-based multicomponent reaction: synthesis of highly substituted cyclopentenes.
Wen, Li-Rong; Lan, Ming-Chao; Yuan, Wen-Kui; Li, Ming; Organic & biomolecular chemistry 12 (2014) 4628–4632; doi:10.1039/c4ob00012a

data_7153799
_publ_section_title
;
 DABCO-mediated isocyanide-based multicomponent reaction: synthesis of
 highly substituted cyclopentenes.
;
_journal_issue                   26
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4628
_journal_page_last               4632
_journal_paper_doi               10.1039/c4ob00012a
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C27 H25 N5'
_chemical_formula_sum            'C27 H25 N5'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.220(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   16.757(2)
_cell_length_c                   22.426(3)
_cell_measurement_reflns_used    15225
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.52
_cell_volume                     4757.9(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17503
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.071
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_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1776
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_refine_diff_density_max         0.264
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+2.5351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                6950
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00012a2.cif
_cod_data_source_block           mx1261
_cod_depositor_comments
'Adding full bibliography for 7153799--7153800.cif.'
_cod_original_cell_volume        4757.8(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7153799