Synthesis and Stability Study of Isocyano Aryl Boronate Esters and their Synthetic Applications
Fang, Hao-Ping; Fu, Chia-Chieh; Tai, Chin-Kuen; Chang, Ken-Hao; Yang, Ru-Han; Wu, Meng-Ju; Chen, Hsien-Chi; Li, Chia-Jung; Huang, Shi-Qing; Lien, Wan-Hsiang; Chen, Chih-Hsin; Hsieh, Chung-Hung; Wang, Bo-Cheng; Cheung, Siu-Fung; Pan, PoShen; RSC Adv.  (2016) –; doi:10.1039/C5RA27624A

data_7224645
_publ_section_title
;
 Synthesis and Stability Study of Isocyano Aryl Boronate Esters and their
 Synthetic Applications
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA27624A
_journal_year                    2016
_chemical_formula_moiety         'C13 H16 B N O2'
_chemical_formula_sum            'C13 H16 B N O2'
_chemical_formula_weight         229.08
_chemical_name_systematic
2-(4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.655(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0964(5)
_cell_length_b                   13.2916(6)
_cell_length_c                   10.4278(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1336.54(13)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3767
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.5106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                975
_reflns_number_total             1136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra27624a2.cif
_cod_data_source_block           a17514
_cod_original_cell_volume        1336.54(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7224645