Information card for entry 2237514

Structure parameters

• Common name: Stevioside
• Chemical name: Stevioside methanol tetrasolvate
• Formula: C42 H76 O22
• Calculated formula: C42 H76 O22
• SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@]1(CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)(C1)C(=C)C3)C)C.OC.OC.OC.OC
• Title of publication: Stevioside methanol tetrasolvate
• Authors of publication: Wu, Yunshan; Rodenburg, Douglas L.; Ibrahim, Mohamed A.; McChesney, James D.; Avery, Mitchell A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o410 - o411
• a: 15.0413 ± 0.0002 Å
• b: 7.7866 ± 0.0001 Å
• c: 19.6443 ± 0.0003 Å
• α: 90°
• β: 96.231 ± 0.001°
• γ: 90°
• Cell volume: 2287.16 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes