Crystallography Open Database

Information card for entry 1564531

Preview

Coordinates	1564531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 O6
Calculated formula	C21 H28 O6
SMILES	O[C@@H]1C([C@H]2[C@@]([C@]34O[C@]3(C(=O)C(=C(OC)C4=O)C(C)C)C(=O)C2)(CC1)C)(C)C
Title of publication	Bioassay-Guided Isolation of an Abetiane-Type Diterpenoid from <i>Prunella vulgaris</i> That Protects against Concanavalin A-Induced Autoimmune Hepatitis.
Authors of publication	Cao, Yunfang; Tan, Xiaosheng; Al Chnani, Ali Adhab; Li, Pengkun; Shi, Zhengyi; Feng, Hao; Sun, Lingjuan; Xia, Qiangbing; Yang, Xi; Duan, Yulin; Guo, Yi; Chen, Gang; Qi, Changxing; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	8
Pages of publication	2189 - 2199
a	8.8662 ± 0.0004 Å
b	10.0457 ± 0.0005 Å
c	12.0334 ± 0.0007 Å
α	84.282 ± 0.002°
β	68.413 ± 0.001°
γ	89.829 ± 0.001°
Cell volume	990.99 ± 0.09 Å³
Cell temperature	154 ± 2 K
Ambient diffraction temperature	154 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
268452 (current)	2021-09-04	cif/ Adding structures of 1564531 via cif-deposit CGI script.	1564531.cif