Crystallography Open Database

Information card for entry 1558448

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Structure parameters

Formula	C20 H22 O6
Calculated formula	C20 H22 O6
Title of publication	Hydroxy-neo-Clerodanes and 5,10-seco-neo-Clerodanes from Salvia decora
Authors of publication	Rivera-Chávez, José; Bustos-Brito, Celia; Aguilar-Ramírez, Enrique; Martínez-Otero, Diego; Rosales-Vázquez, Luis D.; Dorazco-González, Alejandro; Cano-Sánchez, Patricia
Journal of publication	Journal of Natural Products
Year of publication	2020
a	9.1387 ± 0.001 Å
b	24.286 ± 0.003 Å
c	38.773 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8605.4 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.06
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1558448.cif
253576	2020-07-01	cif/ Adding structures of 1558448 via cif-deposit CGI script.	1558448.cif