Multicomponent synthesis of stereogenic-at-boron fluorophores (BOSPYR) from boronic acids, salicylaldehydes, and 2-formylpyrrole hydrazones.
Bayer Kömüşdoğan, Ezgi; Batool, Sania; Şahin, Ertan; Yildirim, Erol; Işık, Murat; Tanyeli, Cihangir; Chemical communications (Cambridge, England) 61 (2025) 576–579; doi:10.1039/d4cc03956d

data_7134037
_publ_section_title
;
 Multicomponent synthesis of stereogenic-at-boron fluorophores (BOSPYR)
 from boronic acids, salicylaldehydes, and 2-formylpyrrole hydrazones.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              576
_journal_page_last               579
_journal_paper_doi               10.1039/d4cc03956d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C22 H23 B N4 O'
_chemical_formula_sum            'C22 H23 B N4 O'
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_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-29T21:28:06-00:00
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_audit_update_record
;
2024-03-29 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                72.800(5)
_cell_angle_beta                 70.920(4)
_cell_angle_gamma                65.017(5)
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_cell_length_b                   13.1963(19)
_cell_length_c                   15.947(2)
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_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.40
_cell_volume                     1988.4(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'rigaku R-axis rapid S'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.609
_diffrn_reflns_theta_min         1.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
_exptl_crystal_F_000             784
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_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
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_refine_ls_extinction_coef       0.170(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2569
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                5163
_reflns_number_total             10046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03956d2.cif
_cod_data_source_block           ertan197_1_0m_a
_cod_depositor_comments          'Adding full bibliography for 7134037.cif.'
_cod_database_code               7134037
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.999