Total Synthesis of Celastrol, Development of a Platform to Access Celastroid Natural Products.
Camelio, Andrew M.; Johnson, Trevor C.; Siegel, Dionicio; Journal of the American Chemical Society 137 (2015) 11864–11867; doi:10.1021/jacs.5b06261

data_4129457
_publ_section_title
;
 Total Synthesis of Celastrol, Development of a Platform to Access
 Celastroid Natural Products.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11864
_journal_page_last               11867
_journal_paper_doi               10.1021/jacs.5b06261
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C32 H48 O4'
_chemical_formula_sum            'C32 H48 O4'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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'CrysAlisPro V 1.171.37.31, Agilent Technologies'
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_computing_structure_solution
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
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_diffrn_source                   'sealed tube'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
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_exptl_crystal_description       prisms
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_refine_ls_R_factor_all          0.0437
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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^)+(0.0473P)^2^+0.5987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5202
_reflns_number_total             5578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06261_si_003.cif
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_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2013-4
_shelx_res_checksum              61372
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