Information card for entry 1565825

Structure parameters

• Chemical name: Methyl α-<i>l</i>-sorboside monohydrate
• Formula: C7 H16 O7
• Calculated formula: C7 H16 O7
• SMILES: O.OC[C@@]1(OC)OC[C@H](O)[C@@H](O)[C@@H]1O
• Title of publication: Methyl α-<small>L</small>-sorboside monohydrate
• Authors of publication: Matsumoto, Mao; Nagayama, Natsumi; Hirose, Ryo; Takeshita, Kei; Ishii, Tomohiko
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 12
• Pages of publication: x211325
• a: 6.732 ± 0.0005 Å
• b: 7.7574 ± 0.0005 Å
• c: 10.6128 ± 0.0008 Å
• α: 82.458 ± 0.006°
• β: 72.596 ± 0.005°
• γ: 65.476 ± 0.005°
• Cell volume: 481.13 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes