Unusual reaction of (<i>E</i>)-2-[(benzo[<i>d</i>]thia-zol-2-yl-imino)-meth-yl]-5-(di-ethyl-amino)-phenol with tri-phenyl-borane: crystal structures and optical properties.
Le Thi Hong, Hai; Le Phuong, Thao; Van Pham, Thong; Minh Thi Nguyen, Hue; Van Meervelt, Luc; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 982–987; doi:10.1107/S2056989023008514

data_2022867
_publ_section_title
;
 Unusual reaction of
 (<i>E</i>)-2-[(benzo[<i>d</i>]thia-zol-2-yl-imino)-meth-yl]-5-(di-ethyl-amino)-phenol
 with tri-phenyl-borane: crystal structures and optical properties.
;
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              982
_journal_page_last               987
_journal_paper_doi               10.1107/S2056989023008514
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C23 H24 B N O2'
_chemical_formula_moiety         'C23 H24 B N O2'
_chemical_formula_sum            'C23 H24 B N O2'
_chemical_formula_weight         362.24
_chemical_name_common
<i>N</i>,<i>N</i>-Diethyl-2,2-diphenyl-2<i>H</i>-1,3\l^3^,2\l^4^-benzodioxaborinin-7-amine
_chemical_name_systematic
;
7-(Diethylamino)-2,2-diphenyl-1,3-dioxa-2-borata-1,2-dihydronaphthalene
;
_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
_atom_sites_solution_primary     dual
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                86.207(3)
_cell_angle_beta                 87.553(4)
_cell_angle_gamma                88.394(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6725(5)
_cell_length_b                   11.8934(4)
_cell_length_c                   16.1411(7)
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.8120
_cell_measurement_theta_min      2.8660
_cell_volume                     2041.82(15)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2022)
;
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CrysAlisPro 1.171.40.25a (Rigaku OD, 2022)
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Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2016/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33181
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.531
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0636P)^2^+0.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                4623
_reflns_number_total             8340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2698sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2022866--2022867.cif.'
_cod_database_code               2022867
_cod_database_fobs_code          2022867
_shelx_hkl_checksum              45316
_shelx_res_checksum              3071