Information card for entry 1559812

Structure parameters

• Chemical name: Ethyl α-<i>L</i>-sorboside
• Formula: C8 H16 O6
• Calculated formula: C8 H16 O6
• SMILES: OC[C@@]1(OCC)OC[C@H](O)[C@@H](O)[C@@H]1O
• Title of publication: Ethyl α-<small>L</small>-sorboside
• Authors of publication: Nagayama, Natsumi; Taniguchi, Norito; Matsumoto, Mao; Takeshita, Kei; Ishii, Tomohiko
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 12
• Pages of publication: x201625
• a: 6.8203 ± 0.0008 Å
• b: 8.6934 ± 0.001 Å
• c: 15.865 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 940.66 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0398
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes