Crystallography Open Database

Information card for entry 1557852

Preview

Coordinates	1557852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O6 S
Calculated formula	C13 H14 O6 S
SMILES	S1c2c(cc(OC)c3c2[C@H]([C@@H](OC3=O)C)C1)C(=O)O.O.S1c2c(cc(OC)c3c2[C@@H]([C@H](OC3=O)C)C1)C(=O)O.O
Title of publication	Talarolactone A, an Isocoumarin Derivative Fused with Dihydrothiophene with Selective Antimigratory Activity from the Endolichenic Fungus <i>Talaromyces</i> sp.
Authors of publication	Yuan, Wei-Hua; Teng, Meng-Ting; Yun, Yang-Fang; Jiang, Nan; Ma, Lin; Sun, Shan-Shan; Yuan, Bo; Tang, Jian; Wu, Qian-Yu; Li, Qian; Zhang, Peng; Morris-Natschke, Susan L; Lee, Kuo-Hsiung
Journal of publication	Journal of natural products
Year of publication	2020
a	18 ± 0.006 Å
b	9.537 ± 0.003 Å
c	7.754 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1331.1 ± 0.8 Å³
Cell temperature	182 ± 2 K
Ambient diffraction temperature	181.65 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251046 (current)	2020-04-22	cif/ Adding structures of 1557852 via cif-deposit CGI script.	1557852.cif