Crystallography Open Database

Information card for entry 1516005

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Structure parameters

Formula	C20 H20 O8
Calculated formula	C20 H20 O8
SMILES	O1[C@@H]2[C@@H](O)C=C3[C@@]4(CC[C@@]5(O)[C@@]([C@@]124)(C[C@@H](OC5=O)c1ccoc1)C)COC3=O
Title of publication	Hydroxyclerodanes from Salvia shannoni.
Authors of publication	Bautista, Elihú; Toscano, Alfredo; Calzada, Fernando; Díaz, Eduardo; Yépez-Mulia, Lilian; Ortega, Alfredo
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	10
Pages of publication	1970 - 1975
a	7.47 ± 0.0007 Å
b	8.2128 ± 0.0007 Å
c	28.215 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1731 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0532
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516005.cif
176729	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.	1516005.cif
113209	2014-05-08	cif/ Adding structures of 1516005 via cif-deposit CGI script.	1516005.cif