Crystallography Open Database

Information card for entry 1558524

Preview

Coordinates	1558524.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	xpc67
Formula	C21 H34 O8
Calculated formula	C21 H32 O8
SMILES	O=C1O[C@@H](O)C(=C1)[C@@H](O)C[C@@]1([C@H]2C[C@H](C(=O)OC)[C@](O)([C@@]2(CC[C@H]1C)C)C)C.O
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	8.4232 ± 0.0011 Å
b	30.675 ± 0.004 Å
c	8.5481 ± 0.0011 Å
α	90°
β	101.44 ± 0.006°
γ	90°
Cell volume	2164.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1566
Residual factor for significantly intense reflections	0.1454
Weighted residual factors for significantly intense reflections	0.3939
Weighted residual factors for all reflections included in the refinement	0.4141
Goodness-of-fit parameter for all reflections included in the refinement	1.752
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.	1558524.cif
254083	2020-07-08	cif/ Adding structures of 1558524 via cif-deposit CGI script.	1558524.cif