Crystallography Open Database

Information card for entry 1557375

Preview

Structure parameters

Formula	C17 H26 O5
Calculated formula	C17 H26 O5
SMILES	O.O=C1C=C2CC[C@@H]3[C@@](C)([C@H]2C[C@H]1O)CCC[C@]3(C(=O)O)C
Title of publication	Diterpenoids from the Root Bark of Pinus massoniana and Evaluation of Their Phosphodiesterase Type 4D Inhibitory Activity
Authors of publication	Fu, Yifan; Ding, Xiaoyu; Zhang, Xianglei; Shao, Xingcheng; Zhao, Jihui; Xu, Yechun; Luo, Xiaomin; Zhao, Weimin
Journal of publication	Journal of Natural Products
Year of publication	2020
a	9.8562 ± 0.0002 Å
b	7.7464 ± 0.0002 Å
c	10.34 ± 0.0002 Å
α	90°
β	91.055 ± 0.001°
γ	90°
Cell volume	789.33 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.0316
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1557375.cif
248463	2020-02-27	cif/ Adding structures of 1557375 via cif-deposit CGI script.	1557375.cif