Crystallography Open Database

Information card for entry 1559535

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Structure parameters

Formula	C20 H28 O2
Calculated formula	C20 H28 O2
SMILES	C1CC(=O)C([C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC(=C(C3=O)C=C)C)(C)C
Title of publication	Phytotoxic Neocassane Diterpenes from <i>Eragrostis plana</i>.
Authors of publication	Klein Hendges, Ana Paula P.; Dos Santos, Elaine Fernanda; Teixeira, Sirlei D.; Santana, Francielli S.; Trezzi, Michelangelo M.; Batista, Andrea N. L.; Batista, Jr, Joao M; de Lima, Vanderlei A.; de Assis Marques, Francisco; Maia, Beatriz Helena L N Sales
Journal of publication	Journal of natural products
Year of publication	2020
a	6.4025 ± 0.0004 Å
b	11.0913 ± 0.0007 Å
c	23.6652 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1680.51 ± 0.18 Å³
Cell temperature	288 ± 2 K
Ambient diffraction temperature	288 ± 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	0.0548
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559535.cif
259182	2020-11-19	cif/ Adding structures of 1559535 via cif-deposit CGI script.	1559535.cif