Crystallography Open Database

Information card for entry 1557311

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Structure parameters

Formula	C12 H13 Cl5 O2
Calculated formula	C12 H13 Cl5 O2
SMILES	[C@H]1(C[C@H]2CCC(=C(Cl)Cl)C[C@@]2(C(=O)O1)C)C(Cl)(Cl)Cl.[C@@H]1(C[C@@H]2CCC(=C(Cl)Cl)C[C@]2(C(=O)O1)C)C(Cl)(Cl)Cl
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	18.071 ± 0.0004 Å
b	9.5329 ± 0.0002 Å
c	17.7642 ± 0.0005 Å
α	90°
β	99.613 ± 0.003°
γ	90°
Cell volume	3017.25 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557311.cif
248713	2020-03-04	cif/ Updating files of 1557311, 1557312 Original log message: Adding full bibliography for 1557311--1557312.cif.	1557311.cif
248091	2020-02-13	cif/ Adding structures of 1557311 via cif-deposit CGI script.	1557311.cif