Crystallography Open Database

Information card for entry 1558525

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Structure parameters

Formula	C26 H36 O9
Calculated formula	C26 H36 O9
SMILES	O(C(=O)C)[C@@H]1CC[C@@H]2[C@@](C[C@H](OC(=O)C)C3=CC(=O)O[C@H]3OC(=O)C)([C@@H](CC[C@]2(C(=O)C1)C)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	6.6138 ± 0.0003 Å
b	10.491 ± 0.0005 Å
c	18.5288 ± 0.0009 Å
α	90°
β	99.538 ± 0.002°
γ	90°
Cell volume	1267.86 ± 0.1 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	0.0346
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	1558525.cif
254773	2020-08-04	cif/ Updating files of 1558521, 1558522, 1558523, 1558524, 1558525 Original log message: Adding full bibliography for 1558521--1558525.cif.	1558525.cif
254084	2020-07-08	cif/ Adding structures of 1558525 via cif-deposit CGI script.	1558525.cif