Facile Buchwald-Hartwig coupling of sterically encumbered substrates effected by PNP ligands.
Kathewad, Neha; M C, Anagha; Parvin, Nasrina; Parambath, Sneha; Parameswaran, Pattiyil; Khan, Shabana; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2730–2734; doi:10.1039/c9dt00159j

data_7048751
_publ_section_title
;
 Facile Buchwald-Hartwig coupling of sterically encumbered substrates
 effected by PNP ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2730
_journal_page_last               2734
_journal_paper_doi               10.1039/c9dt00159j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C17 H21 N'
_chemical_formula_weight         239.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-09 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 103.93(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   13.119(3)
_cell_length_b                   8.223(2)
_cell_length_c                   13.364(3)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.49
_cell_volume                     1399.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6820
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.604
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.604
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2020
_reflns_number_total             2525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00159j2.cif
_cod_data_source_block           NVK42
_cod_depositor_comments
;
Adding full bibliography for 7048750--7048752.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1399.2(6)
_cod_original_formula_sum        'C68 H84 N4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     957.39
_cod_database_code               7048751
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70066