Catalyst Free Boron Carbon Bond Cleavage and Facile Formation of Five-membered PNBCC Heterocycles
Dasgupta, Rajarshi; Panda, Atanu; Pal, Shiv; Veetil Muhasina, Puthan; De, Susmita; Parameswaran, Pattiyil; Khan, Shabana; Dalton Trans.  (2017) –; doi:10.1039/C7DT03565A

data_7044452
_publ_section_title
;
 Catalyst Free Boron Carbon Bond Cleavage and Facile Formation of
 Five-membered PNBCC Heterocycles
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03565A
_journal_year                    2017
_chemical_formula_moiety         'C49 H63 B N O4 P'
_chemical_formula_sum            'C49 H63 B N O4 P'
_chemical_formula_weight         771.78
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      triclinic
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-11 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                75.008(4)
_cell_angle_beta                 76.864(4)
_cell_angle_gamma                89.922(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6838(12)
_cell_length_b                   12.1850(12)
_cell_length_c                   17.8138(18)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.75
_cell_measurement_theta_min      2.64
_cell_volume                     2177.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30493
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.743
_diffrn_reflns_theta_min         2.642
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick,G. M.(2012)SADABS. Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7532
_exptl_transmission_factor_min   0.6830
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+2.0427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7080
_reflns_number_total             8163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03565a2.cif
_cod_data_source_block           Q1_a
_cod_database_code               7044452
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90818