Crystallography Open Database

Information card for entry 1558522

Preview

Coordinates	1558522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 O6
Calculated formula	C21 H32 O6
SMILES	O(C)[C@@H]1OC(=O)C=C1[C@@H](O)C[C@@]1([C@H]2CC[C@@H](O)CC(=O)[C@@]2(CC[C@H]1C)C)C
Title of publication	Callicarpins, Two Classes of Rearranged <i>ent</i>-Clerodane Diterpenoids from <i>Callicarpa</i> Plants Blocking NLRP3 Inflammasome-Induced Pyroptosis.
Authors of publication	Pu, De-Bing; Zhang, Xing-Jie; Bi, De-Wen; Gao, Jun-Bo; Yang, Yan; Li, Xiao-Li; Lin, Jing; Li, Xiao-Nian; Zhang, Rui-Han; Xiao, Wei-Lie
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	7
Pages of publication	2191 - 2199
a	7.8764 ± 0.0007 Å
b	8.2662 ± 0.0007 Å
c	31.176 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2029.8 ± 0.3 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	0.0398
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
254773 (current)	2020-08-04	cif/ Updating files of 1558521, 1558522, 1558523, 1558524, 1558525 Original log message: Adding full bibliography for 1558521--1558525.cif.	1558522.cif
254081	2020-07-08	cif/ Adding structures of 1558522 via cif-deposit CGI script.	1558522.cif