Selective C-C and C-h bond activation/cleavage of pinene derivatives: synthesis of enantiopure cyclohexenone scaffolds and mechanistic insights.
Masarwa, Ahmad; Weber, Manuel; Sarpong, Richmond; Journal of the American Chemical Society 137 (2015) 6327–6334; doi:10.1021/jacs.5b02254

data_4123668
_publ_section_title
;
 Selective C-C and C-h bond activation/cleavage of pinene derivatives:
 synthesis of enantiopure cyclohexenone scaffolds and mechanistic
 insights.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6327
_journal_page_last               6334
_journal_paper_doi               10.1021/jacs.5b02254
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
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_chemical_name_systematic
; 
 sarpong56 
;
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_computing_cell_refinement       'Bruker SAINT'
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1022 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+4.5719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.920
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_reflns_number_gt                2441
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b02254_si_005.cif
_cod_data_source_block           sarpong56
_cod_depositor_comments
;Adding full bibliography for 4123577--4123669.cif.

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        1850.1(2)
_cod_database_code               4123668
_shelx_estimated_absorpt_t_min   0.937
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_shelx_res_checksum              18478
_shelx_hkl_checksum              37155