Crystallography Open Database

Information card for entry 1553243

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Structure parameters

Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	O1C(=O)c2c(O)cc(OC)cc2CCCCC[C@H]1C
Title of publication	Bioactive Resorcylic Acid Lactones with Different Ring Systems from Desert Plant Chaetosphaeronema hispidulum. [corrected].
Authors of publication	Zhang, Xiao-Yan; Liu, Zhan-Liang; Sun, Bing-Da; Niu, Shu-Bin; Wang, Meng-Hua; Tan, Xiang-Mei; Zou, Zhong-Mei; Ding, Gang
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2018
Journal volume	66
Journal issue	34
Pages of publication	8976 - 8982
a	13.0489 ± 0.0003 Å
b	12.6807 ± 0.0003 Å
c	7.92534 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	1311.4 ± 0.05 Å³
Cell temperature	108.5 K
Ambient diffraction temperature	108.5 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	0.033
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.5418 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.	1553243.cif
234001	2019-11-23	cif/ Adding structures of 1553243 via cif-deposit CGI script.	1553243.cif