Information card for entry 7159998

Structure parameters

• Chemical name: SGS-3
• Formula: C12 H18 O
• Calculated formula: C12 H18 O
• Title of publication: Enantioselective synthesis of all stereoisomers of geosmin and of biosynthetically related natural products
• Authors of publication: Yin, Zhiyong; Maczka, Michael; Schnakenburg, Gregor; Schulz, Stefan; Dickschat, Jeroen
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 7.32486 ± 0.00022 Å
• b: 9.913 ± 0.0003 Å
• c: 14.0128 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1017.49 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0311
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No