Crystallography Open Database

Information card for entry 1557312

Preview

Coordinates	1557312.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sigillin F
Formula	C12 H14 Cl6 O5
Calculated formula	C12 H14 Cl6 O5
SMILES	C1(=O)[C@]2([C@](C[C@H](C(Cl)(Cl)Cl)O1)([C@@H](C[C@H]([C@H]2O)C(Cl)(Cl)Cl)O)O)C
Title of publication	Sigillins from Springtails Are Potent Natural Insecticides.
Authors of publication	Steinbiss, Michael; Maczka, Michael; Langewald, Juergen; London, Brecht; Vallinayagam, Ramakrishnan; Jones, Peter G.; Bastiaans, Harold; Schulz, Stefan
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	2
Pages of publication	468 - 472
a	8.98338 ± 0.00013 Å
b	8.98338 ± 0.00013 Å
c	20.8299 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1681 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
248713 (current)	2020-03-04	cif/ Updating files of 1557311, 1557312 Original log message: Adding full bibliography for 1557311--1557312.cif.	1557312.cif
248092	2020-02-13	cif/ Adding structures of 1557312 via cif-deposit CGI script.	1557312.cif