Multi-component synthesis of dihydro-1,3-azaborinine derived oxindole isosteres.
Li, Jun; Daniliuc, Constantin G.; Matern, Jonas; Fernández, Gustavo; Kehr, Gerald; Erker, Gerhard; Chemical communications (Cambridge, England) 57 (2021) 7689–7692; doi:10.1039/d1cc02557k

data_7128566
_publ_section_title
;
 Multi-component synthesis of dihydro-1,3-azaborinine derived oxindole
 isosteres.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7689
_journal_page_last               7692
_journal_paper_doi               10.1039/d1cc02557k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C35 H28 B F9 N2 O3'
_chemical_formula_weight         706.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2021-01-12 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                70.2330(10)
_cell_angle_beta                 87.7710(10)
_cell_angle_gamma                83.5410(10)
_cell_formula_units_Z            4
_cell_length_a                   13.6617(3)
_cell_length_b                   14.0040(3)
_cell_length_c                   18.5575(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.7703
_cell_measurement_theta_min      2.5300
_cell_volume                     3319.98(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51792
_diffrn_reflns_theta_full        66.84
_diffrn_reflns_theta_max         66.84
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         11739
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0810P)^2^+0.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                8503
_reflns_number_total             11739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02557k2.cif
_cod_data_source_block           erk9731
_cod_depositor_comments
'Adding full bibliography for 7128565--7128567.cif.'
_cod_database_code               7128566
_shelx_res_checksum              43479
_shelx_hkl_checksum              71245