Information card for entry 1557311

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 ų
• 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 Fobs: No