Crystallography Open Database

Information card for entry 1557526

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Structure parameters

Formula	C20 H22 O11
Calculated formula	C20 H22 O11
SMILES	O(C(=O)/C=C(C(=O)OCC)\[C@@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c12)C(=O)OCC)CC
Title of publication	Isolation, Absolute Configuration, and Biological Activities of Chebulic Acid and Brevifolincarboxylic Acid Derivatives from Euphorbia hirta
Authors of publication	Yang, Zi-Ni; Su, Bao-Jun; Wang, Ya-Qi; Liao, Hai-Bing; Chen, Zhen-Feng; Liang, Dong
Journal of publication	Journal of Natural Products
Year of publication	2020
a	7.624 ± 0.0002 Å
b	9.8567 ± 0.0003 Å
c	26.9415 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2024.59 ± 0.14 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0474
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 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.	1557526.cif
249152	2020-03-07	cif/ Adding structures of 1557526 via cif-deposit CGI script.	1557526.cif