Information card for entry 2016868

Structure parameters

• Common name: 1-epi-Alexine hemihydrate
• Chemical name: (1<i>S</i>,2<i>R</i>,3<i>R</i>,7<i>S</i>,7a<i>S</i>)-1,2,7-trihydroxy-3- (hydroxymethyl)pyrrolizidine hemihydrate
• Formula: C8 H16 N O4.5
• Calculated formula: C8 H16 N O4.5
• SMILES: [C@H]1([C@@H]([C@H](N2CC[C@@H]([C@@H]12)O)CO)O)O.O
• Title of publication: The absolute configuration of 1-epialexine hemihydrate
• Authors of publication: Thompson, Amber L.; Watkin, David J.; Gal, Zoltan A.; Jones, Laurence; Hollinshead, Jackie; Jenkinson, Sarah F.; Fleet, George W. J.; Nash, Robert J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o649 - o652
• a: 12.4267 ± 0.0003 Å
• b: 7.30208 ± 0.00018 Å
• c: 9.5708 ± 0.0002 Å
• α: 90°
• β: 93.839 ± 0.002°
• γ: 90°
• Cell volume: 866.51 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.029
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No