Synthesis of dihydroisoquinolinone-4-methylboronic esters via domino Heck/borylation using a structurally characterized palladacycle as a catalyst
Morla, Jhansi Rani; Nareddula, Dastagiri Reddy; RSC Advances 12 (2022) 6762–6771; doi:10.1039/D2RA00389A

data_7244529
_publ_section_title
;
 Synthesis of dihydroisoquinolinone-4-methylboronic esters via domino
 Heck/borylation using a structurally characterized palladacycle as a
 catalyst
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              6762
_journal_page_last               6771
_journal_paper_doi               10.1039/D2RA00389A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C21  H30  B1  N2  O2'
_chemical_formula_sum            'C20 H30 B N O5'
_chemical_formula_weight         375.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-01T20:04:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 88.740(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3411(14)
_cell_length_b                   10.4942(16)
_cell_length_c                   21.238(4)
_cell_measurement_reflns_used    6333
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.5123
_cell_measurement_theta_min      3.4610
_cell_measurement_wavelength     0.71073
_cell_volume                     2081.4(6)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_min         3.468
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.7779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0
_reflns_number_gt                3461
_reflns_number_total             5058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00389a2.cif
_cod_data_source_block           ndr-mjr-20
_cod_original_cell_volume        2081.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244529
_shelx_shelxl_version_number     2018/3