Crystallography Open Database

Information card for entry 4028080

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Structure parameters

Chemical name	(3aS,4aS,5R,8S,8aR,9R,9aS)-3a-allyl-9-hydroxy-2,2-dimethyl-4a,5,8,8a,9,9a- hexahydro-5,8-methanonaphtho[2,3-d][1,3]dioxol-4(3aH)-one
Formula	C17 H22 O4
Calculated formula	C17 H22 O4
SMILES	O1[C@]2([C@@H](OC1(C)C)[C@H](O)[C@@H]1[C@@H]3C=C[C@H]([C@@H]1C2=O)C3)CC=C
Title of publication	Concise Approach to the Carbocyclic Core of the Naturally Occurring Sphingomyelinase Inhibitor Scyphostatin
Authors of publication	Goverdhan Mehta; Nagi Reddy Modugu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	3367 - 3373
a	8.2706 ± 0.0004 Å
b	11.4435 ± 0.0005 Å
c	16.388 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1551.04 ± 0.13 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
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.	4028080.cif
178459	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 4/02/80.	4028080.cif
94131	2014-01-21	cif/ Adding structures of 4028080 via cif-deposit CGI script.	4028080.cif