Crystallography Open Database

Information card for entry 7226006

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Structure parameters

Formula	C14 H12 O6
Calculated formula	C14 H12 O6
SMILES	Oc1c2c(cc(OC)c1)C1=C(O)C(=O)CC1(OC2=O)C
Title of publication	Altenusin Derivatives from Mangrove Endophytic Fungus Alternaria sp. SK6YW3L
Authors of publication	Liu, Yayue; Wu, Yingnan; Zhai, Rui; Liu, Zhaoming; Huang, Xishan; She, Zhi-Gang
Journal of publication	RSC Adv.
Year of publication	2016
a	9.2401 ± 0.0003 Å
b	12.8808 ± 0.0005 Å
c	10.0633 ± 0.0003 Å
α	90°
β	93.788 ± 0.003°
γ	90°
Cell volume	1195.12 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	7226006.cif
184609	2016-07-22	cif/ Adding structures of 7226005, 7226006 via cif-deposit CGI script.	7226006.cif