Crystallography Open Database

Information card for entry 1512270

Preview

Coordinates	1512270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 O4
Calculated formula	C17 H24 O4
SMILES	O[C@H]1[C@@H](O)[C@H](OC)[C@H](O)C=C1C#CC(=C)CCC=C(C)C
Title of publication	Chemoenzymatic total synthesis of the phytotoxic geranylcyclohexentriol (-)-phomentrioloxin.
Authors of publication	Ma, Xinghua; Banwell, Martin G.; Willis, Anthony C.
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	8
Pages of publication	1514 - 1518
a	4.619 ± 0.004 Å
b	11.969 ± 0.009 Å
c	29.55 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1634 ± 2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.195
Residual factor for significantly intense reflections	0.1214
Weighted residual factors for all reflections	0.2917
Weighted residual factors for significantly intense reflections	0.2353
Weighted residual factors for all reflections included in the refinement	0.2917
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512270.cif
89052	2013-10-09	cif/ Adding structures of 1512270 via cif-deposit CGI script.	1512270.cif