Divergent Synthesis of Pyrone Diterpenes via Radical Cross Coupling.
Merchant, Rohan R.; Oberg, Kevin M.; Lin, Yutong; Novak, Alexander J. E.; Felding, Jakob; Baran, Phil S.; Journal of the American Chemical Society 140 (2018) 7462–7465; doi:10.1021/jacs.8b04891

data_4132571
_publ_section_title
;
 Divergent Synthesis of Pyrone Diterpenes via Radical Cross Coupling.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7462
_journal_page_last               7465
_journal_paper_doi               10.1021/jacs.8b04891
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C16 H26 O2'
_chemical_formula_sum            'C16 H26 O2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_diffrn_detector                 'Bruker APEX CCD'
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_diffrn_radiation_monochromator  graphite
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;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0493 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8359.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.1469P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             3421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04891_si_001.cif
_cod_data_source_block           baran512
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4132571
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.993
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C11(H11A,
 H11B), C12(H12A,H12B)
2.c X=CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              41786
_shelx_hkl_checksum              7816
_olex2_submission_special_instructions 'No special instructions were received'