Crystallography Open Database

Information card for entry 1553303

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Structure parameters

Formula	C22 H30 O5
Calculated formula	C22 H30 O5
SMILES	O1C[C@]23C4=C(O)C(=O)C(=C[C@@]14CC[C@H]3C(C[C@H](OC(=O)C)C2)(C)C)C(C)C
Title of publication	Bioactive Terpenoids from Salvia plebeia: Structures, NO Inhibitory Activities, and Interactions with iNOS.
Authors of publication	Xu, Jing; Wang, Meicheng; Sun, Xiaocong; Ren, Quanhui; Cao, Xiangrong; Li, Shen; Su, Guochen; Tuerhong, Muhetaer; Lee, Dongho; Ohizumi, Yasushi; Bartlam, Mark; Guo, Yuanqiang
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	11
Pages of publication	2924 - 2932
a	6.5355 ± 0.0013 Å
b	12.797 ± 0.003 Å
c	24.34 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2035.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1233
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	1553303.cif
234078	2019-11-23	cif/ Adding structures of 1553303 via cif-deposit CGI script.	1553303.cif