Information card for entry 8102689

Structure parameters

• Chemical name: (2S,3S)-3-(1-Adamantyl)-3-aminopropane-1,2-diol hydrochloride monohydrate, C~13~H~24~ClNO~2~ H~2~O
• Formula: C13 H26 Cl N O3
• Calculated formula: C13 H26 Cl N O3
• SMILES: [Cl-].OC[C@@H](O)[C@@H]([NH3+])C12CC3CC(C1)CC(C2)C3.O
• Title of publication: Crystal structure of (2S,3S)-3-(1-adamantyl)-3-aminopropane-1,2-diol hydrochloride monohydrate, [C13H24NO2]Cl · H2O
• Authors of publication: Wolfgang Frey; Alevtina Baskakova; Volker Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 247
• a: 6.532 ± 0.002 Å
• b: 6.746 ± 0.0017 Å
• c: 32.69 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No