Cascade double isocyanide insertion and C-N coupling of 2-iodo-2'-isocyano-1,1'-biphenyls.
Sun, Hongwei; Tang, Shi; Li, Dengke; Zhou, Yali; Huang, Jinbo; Zhu, Qiang; Organic & biomolecular chemistry 16 (2018) 3893–3896; doi:10.1039/c8ob00956b

data_7156236
_publ_section_title
;
 Cascade double isocyanide insertion and C-N coupling of
 2-iodo-2'-isocyano-1,1'-biphenyls.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3893
_journal_page_last               3896
_journal_paper_doi               10.1039/c8ob00956b
_journal_volume                  16
_journal_year                    2018
_chemical_formula_sum            'C26 H16 N2 O'
_chemical_formula_weight         372.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.938(2)
_cell_angle_beta                 106.434(3)
_cell_angle_gamma                107.197(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9209(3)
_cell_length_b                   9.1610(3)
_cell_length_c                   12.7949(4)
_cell_measurement_temperature    293(2)
_cell_volume                     908.67(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30054
_diffrn_reflns_theta_full        66.78
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.660
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                2767
_reflns_number_total             3191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ob00956b2.cif
_cod_data_source_block           exp_885
_cod_depositor_comments          'Adding full bibliography for 7156236.cif.'
_cod_original_cell_volume        908.67(4)
_cod_database_code               7156236