Crystallography Open Database

Information card for entry 7224524

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Structure parameters

Chemical name	S-(–)-5,6,8-trihydroxy-4-(1?-hydroxyethyl)isocoumarin
Formula	C11 H10 O6
Calculated formula	C11 H10 O6
SMILES	Oc1c2C([C@@H](O)C)=COC(=O)c2c(O)cc1O
Title of publication	Isocoumarins and Benzofurans from the Mangrove Endophytic Fungus Talaromyces amestolkiae Possessing α-Glucosidase Inhibitory and Antibacterial Activities
Authors of publication	Chen, Senhua; Liu, Yayue; Liu, Zhaoming; Cai, Ruilin; Lu, Yongjun; Huang, Xishan; She, Zhi-Gang
Journal of publication	RSC Adv.
Year of publication	2016
a	7.0831 ± 0.0002 Å
b	10.0442 ± 0.0002 Å
c	28.1976 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2006.09 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0312
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224524.cif
194155	2017-03-10	cif/7 Fixing some Z values and formulae.	7224524.cif
177655	2016-03-05	cif/ Adding structures of 7224524 via cif-deposit CGI script.	7224524.cif