Crystallography Open Database

Information card for entry 1507805

Preview

Coordinates	1507805.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(CCC=C(C)C)=C
Title of publication	Phomentrioloxin: A Phytotoxic Pentasubstituted Geranylcyclohexentriol Produced by Phomopsis sp., a Potential Mycoherbicide for Carthamus lanatus Biocontrol.
Authors of publication	Cimmino, Alessio; Andolfi, Anna; Zonno, Maria C.; Troise, Ciro; Santini, Antonello; Tuzi, Angela; Vurro, Maurizio; Ash, Gavin; Evidente, Antonio
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	6
Pages of publication	1130 - 1137
a	4.632 ± 0.003 Å
b	11.982 ± 0.007 Å
c	29.48 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1636.2 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0897
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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