Charge-recombinative triplet sensitization of alkenes for DeMayo-type [2 + 2] cycloaddition.
Lee, Yunjeong; Jhun, Byung Hak; Woo, Sihyun; Kim, Seoyeon; Bae, Jaehan; You, Youngmin; Cho, Eun Jin; Chemical science 15 (2024) 12058–12066; doi:10.1039/d4sc02601b

data_1572008
_publ_section_title
;
 Charge-recombinative triplet sensitization of alkenes for DeMayo-type [2
 + 2] cycloaddition.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              12058
_journal_page_last               12066
_journal_paper_doi               10.1039/d4sc02601b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C27 H17 N O'
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_chemical_name_systematic        A
_chemical_properties_physical    Light-sensitive,Photo-sensitive
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-12-08 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_b                   5.7056(12)
_cell_length_c                   19.221(4)
_cell_measurement_temperature    296(2)
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3484
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_number            27647
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        21.911
_diffrn_reflns_theta_max         21.911
_diffrn_reflns_theta_min         1.260
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
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_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2681
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1696
_reflns_number_total             2228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02601b2.cif
_cod_data_source_block           LYJ1044_0m
_cod_depositor_comments          'Adding full bibliography for 1572008.cif.'
_cod_original_cell_volume        1864.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572008
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              56457
_shelx_hkl_checksum              20478