Information card for entry 2205615

Structure parameters

• Common name: Amygdalin tri-hydrate
• Chemical name: (R)-1-cyano-1-(phenylmethyl)-β-D-glucopyranosyl-(1→6)-β-D- glucopyranoside
• Formula: C20 H33 N O14
• Calculated formula: C20 H33 N O14
• SMILES: c1(ccccc1)[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)C#N.O.O.O
• Title of publication: Amygdalin trihydrate
• Authors of publication: Eriksson, Lars; Widmalm, Göran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o860 - o862
• a: 9.4794 ± 0.0011 Å
• b: 7.9025 ± 0.0009 Å
• c: 16.2016 ± 0.0019 Å
• α: 90°
• β: 94.089 ± 0.003°
• γ: 90°
• Cell volume: 1210.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.891 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes