Information card for entry 2013179

Structure parameters

• Common name: dhurrin
• Chemical name: (2R)-α-(β-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile dihydrate
• Formula: C14 H21 N O9
• Calculated formula: C14 H21 N O9
• SMILES: O([C@@H](C#N)c1ccc(O)cc1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO.O.O
• Title of publication: Taxiphyllin from <i>Henriettella fascicularis</i>
• Authors of publication: Calderón, Angela I.; Terreaux, Christian; Gupta, Mahabir P.; Hostettmann, Kurt; Schenk, Kurt J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o174 - o176
• a: 16.055 ± 0.004 Å
• b: 6.2858 ± 0.0017 Å
• c: 16.895 ± 0.005 Å
• α: 90°
• β: 109.299 ± 0.005°
• γ: 90°
• Cell volume: 1609.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes