Crystallography Open Database

Information card for entry 4027456

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Structure parameters

Formula	C19 H18 O3
Calculated formula	C19 H18 O3
SMILES	o1c2C(=O)c3c4CCCc4ccc3[C@@]3([C@@H](O)CCc(c23)c1)C.o1c2C(=O)c3c4CCCc4ccc3[C@]3([C@H](O)CCc(c23)c1)C
Title of publication	Synthetic Studies on Furanosteroids: Construction of the Viridin Core Structure via Diels-Alder/retro-Diels-Alder and Vinylogous Mukaiyama Aldol-Type Reaction
Authors of publication	Evans O. Onyango; Peter A. Jacobi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7411 - 7427
a	7.4988 ± 0.0001 Å
b	25.1729 ± 0.0004 Å
c	8.5003 ± 0.0001 Å
α	90°
β	115.622 ± 0.001°
γ	90°
Cell volume	1446.79 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4027456.cif
178453	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 4/02/74.	4027456.cif
81538	2013-04-15	cif/ Adding structures of 4027456 via cif-deposit CGI script.	4027456.cif