Catalytic <i>vs.</i> uncatalyzed [2 + 2] photocycloadditions of quinones with alkynes.
Fadeev, Alexander A.; Kotora, Martin; Organic & biomolecular chemistry 21 (2023) 6174–6179; doi:10.1039/d3ob00636k

data_7159474
_publ_section_title
;
 Catalytic <i>vs.</i> uncatalyzed [2 + 2] photocycloadditions of quinones
 with alkynes.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6174
_journal_page_last               6179
_journal_paper_doi               10.1039/d3ob00636k
_journal_volume                  21
_journal_year                    2023
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C16 H14 O3'
_chemical_formula_sum            'C16 H14 O3'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 0.998
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
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_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         27.499
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_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.095
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.6323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2723
_reflns_number_total             2792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00636k2.cif
_cod_data_source_block           mo_fa0529_kotora
_cod_depositor_comments
'Adding full bibliography for 7159473--7159474.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159474
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              49259