Green and sustainable dearomative cycloaddition of arenes via visible-light energy transfer catalysis: an atom-economical synthesis of N-heterocyclic skeletons
Gore, Babasaheb Sopan; Chen, Hsing-Yin; Wang, Jeh-Jeng; Green Chemistry 28 (2026) 2475–2484; doi:10.1039/D5GC04174K

data_7251696
_publ_section_title
;
 Green and sustainable dearomative cycloaddition of arenes via
 visible-light energy transfer catalysis: an atom-economical synthesis of
 N-heterocyclic skeletons
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              2475
_journal_page_last               2484
_journal_paper_doi               10.1039/D5GC04174K
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C27 H24 N2 O'
_chemical_formula_sum            'C27 H24 N2 O'
_chemical_formula_weight         392.48
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.639(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5513(6)
_cell_length_b                   10.5230(6)
_cell_length_c                   22.0654(12)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.31
_cell_volume                     2415.4(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37341
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9831
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+1.2656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                3793
_reflns_number_total             4280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5gc04174k2.cif
_cod_data_source_block           d25138
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251696