A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels-Alder reaction of acid fluorides catalyzed by <i>N</i>-heterocyclic carbenes.
Mavroskoufis, Andreas; Lohani, Manish; Weber, Manuela; Hopkinson, Matthew N.; Götze, Jan P; Chemical science 14 (2023) 4027–4037; doi:10.1039/d2sc04732b

data_1568780
_publ_section_title
;
 A (TD-)DFT study on photo-NHC catalysis: photoenolization/Diels-Alder
 reaction of acid fluorides catalyzed by <i>N</i>-heterocyclic carbenes.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              4027
_journal_page_last               4037
_journal_paper_doi               10.1039/d2sc04732b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C22 H15 F3 O2'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_audit_block_doi                 10.5517/ccdc.csd.cc2bv0t1
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2023-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   13.3856(2)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.63
_cell_volume                     1689.54(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         26.395
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             760
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_exptl_transmission_factor_min   0.9217
_refine_diff_density_max         0.393
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_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         3458
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_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0321P)^2^+0.9040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3184
_reflns_number_total             3458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04732b2.cif
_cod_data_source_block           AM0328SC
_cod_depositor_comments
'Adding full bibliography for 1568779--1568781.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568780
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              93025