Photoelectrocyclization Reactions of Conjugated Cycloalkenones. Scope and Reactivity.
Zhao, Xuchen; Song, Changqing; Rainier, Jon Douglas; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c00197

data_4038164
_publ_section_title
;
 Photoelectrocyclization Reactions of Conjugated Cycloalkenones. Scope and
 Reactivity.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00197
_journal_year                    2020
_chemical_formula_moiety         'C19 H18 O'
_chemical_formula_sum            'C19 H18 O'
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_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 101.674(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   6.3268(5)
_cell_length_c                   13.5922(11)
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_cell_measurement_temperature    103(2)
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_cell_measurement_theta_min      3.06
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38002
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.642
_diffrn_source                   'Fine-focused sealed tube'
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_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       'RECTANGULAR BLOCK'
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_refine_diff_density_max         0.543
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_refine_ls_extinction_method     none
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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^)+(0.0621P)^2^+0.3509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5312
_reflns_number_total             6129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00197_si_002.cif
_cod_data_source_block           20180918JR_PM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038164
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              31422
_shelx_hkl_checksum              40113