Crystallography Open Database

Information card for entry 1559534

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Structure parameters

Formula	C20 H30 O
Calculated formula	C20 H30 O
SMILES	C1CCC([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	6.2593 ± 0.0014 Å
b	11.449 ± 0.003 Å
c	12.078 ± 0.003 Å
α	90°
β	98.21 ± 0.005°
γ	90°
Cell volume	856.7 ± 0.4 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.2781
Weighted residual factors for all reflections included in the refinement	0.2904
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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.	1559534.cif
259181	2020-11-19	cif/ Adding structures of 1559534 via cif-deposit CGI script.	1559534.cif