Synthesis and crystal structure of 2-(anthracen-9-yl)-1-(<i>tert</i>-butyl-dimethyl-sil-yl)-3,6-di-hydro-1λ<sup>4</sup>,2λ<sup>4</sup>-aza-borinine.
Gliese, Philipp J.; Appiarius, Yannik; Scheele, Tarek; Lork, Enno; Neudecker, Tim; Staubitz, Anne; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1012–1016; doi:10.1107/S2056989023008381

data_2022909
_publ_section_title
;
 Synthesis and crystal structure of
 2-(anthracen-9-yl)-1-(<i>tert</i>-butyl-dimethyl-sil-yl)-3,6-di-hydro-1&#x3bb;<sup>4</sup>,2&#x3bb;<sup>4</sup>-aza-borinine.
;
_journal_coeditor_code           VM2290
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1012
_journal_page_last               1016
_journal_paper_doi               10.1107/S2056989023008381
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C24 H30 B N Si'
_chemical_formula_moiety         'C24 H30 B N Si'
_chemical_formula_sum            'C24 H30 B N Si'
_chemical_formula_weight         371.39
_chemical_name_systematic
2-(Anthracen-9-yl)-1-(<i>tert</i>-butyldimethylsilyl)-3,6-dihydro-1\l^4^,2\l^4^-azaborinine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3292(6)
_cell_length_b                   11.1365(5)
_cell_length_c                   28.5973(12)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.49
_cell_volume                     4245.0(3)
_computing_cell_refinement
;
SAINT V8.40A (Bruker, 2019)
;
_computing_data_collection
;
<i>PHOTON</i> (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40A (Bruker, 2019)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
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Olex2 1.5 (Dolomanov et al., 2009), <i>publCIF</i> (Westrip,
(2010)
;
_computing_structure_refinement
;
SHELXL Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon 100'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            67479
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.487
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+2.6379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4416
_reflns_number_total             5264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2290sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022909.cif.'
_cod_database_code               2022909
_cod_database_fobs_code          2022909
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              65165
_shelx_res_checksum              35317