Crystallography Open Database

Information card for entry 1540691

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Structure parameters

Formula	C16 H20 O6
Calculated formula	C16 H20 O6
SMILES	c12c(cc(cc2O)O)C[C@@H](OC1=O)C[C@@H]1O[C@@H](C)[C@@H](O)CC1
Title of publication	Dihydroisocoumarin Derivatives from Marine-Derived Fungal Isolates and Their Anti-inflammatory Effects in Lipopolysaccharide-Induced BV2 Microglia.
Authors of publication	Kim, Dong-Cheol; Quang, Tran Hong; Ngan, Nguyen Thi Thanh; Yoon, Chi-Su; Sohn, Jae Hak; Yim, Joung Han; Feng, Yu; Che, Yongsheng; Kim, Youn-Chul; Oh, Hyuncheol
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	12
Pages of publication	2948 - 2955
a	7.3761 ± 0.0002 Å
b	8.0325 ± 0.0005 Å
c	24.6298 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1459.28 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0375
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540691.cif
173584	2016-01-06	cif/ Updating files of 1540691 Original log message: Adding full bibliography for 1540691.cif.	1540691.cif
171523	2015-12-15	cif/ Adding structures of 1540691 via cif-deposit CGI script.	1540691.cif