Crystallography Open Database

Information card for entry 4026015

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Structure parameters

Formula	C20 H26 O5
Calculated formula	C20 H26 O5
SMILES	C1(C)(C)[C@@H]2O[C@](CC2)(C)[C@@H]1Cc1c(OC(=O)C)cc(cc1)OC(=O)C.C1(C)(C)[C@H]2O[C@@](CC2)(C)[C@H]1Cc1c(OC(=O)C)cc(cc1)OC(=O)C
Title of publication	Exploration of Cascade Cyclizations Terminated by Tandem Aromatic Substitution: Total Synthesis of (+)-Schweinfurthin A
Authors of publication	Joseph J. Topczewski; John G. Kodet; David F. Wiemer
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	909 - 919
a	20.663 ± 0.003 Å
b	14.7908 ± 0.0016 Å
c	6.0694 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1854.9 ± 0.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026015.cif
178439	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026015.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026015.cif
37424	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026015 via cif-deposit CGI script.	4026015.cif