Crystallography Open Database

Information card for entry 1543508

Preview

Coordinates	1543508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N O4
Calculated formula	C20 N O4
SMILES	O1[C@H]([C@@](c2c(=O)c(c[nH]c12)c1ccccc1)(C)[C@@H](O)OC)/C(=C/C)C
Title of publication	Cladobotryal: a Fungal Metabolite with a Novel Ring System
Authors of publication	Breinholt, Jens; Jensen, Helle C.; Kjaer, Anders; Olsen, Carl E.; Rassing, Birgitte R.; Rosendahl, Connie N.; Sotofte, Inger
Journal of publication	Acta Chemica Scandinavica
Year of publication	1998
Journal volume	52
Pages of publication	631 - 634
a	19.678 ± 0.006 Å
b	19.678 ± 0.006 Å
c	13.192 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	4424 ± 3 Å³
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.3206
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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