From propenolysis to enyne metathesis: tools for expedited assembly of 4<i>a</i>,8<i>a</i>-azaboranaphthalene and extended polycycles with embedded BN.
Rulli, Federica; Sanz-Liarte, Guillem; Roca, Pol; Martínez, Nina; Medina, Víctor; Puig de la Bellacasa, Raimon; Shafir, Alexandr; Cuenca, Ana B.; Chemical science 15 (2024) 5674–5680; doi:10.1039/d3sc06676b

data_1571178
_publ_section_title
;
 From propenolysis to enyne metathesis: tools for expedited assembly of
 4<i>a</i>,8<i>a</i>-azaboranaphthalene and extended polycycles with
 embedded BN.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5674
_journal_page_last               5680
_journal_paper_doi               10.1039/d3sc06676b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C56 H76 B2 N2 O18'
_chemical_formula_sum            'C56 H76 B2 N2 O18'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-09-24 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_volume                     1405.59(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0851
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64172
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_exptl_absorpt_correction_T_max  0.7461
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_size_min          0.039
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0490P)^2^+0.9547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6107
_reflns_number_total             8615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06676b2.cif
_cod_data_source_block           mo_3ANABB85_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571177--1571178.cif.'
_cod_database_code               1571178
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              49442