Information card for entry 8102509

Structure parameters

• Chemical name: (2S,3S)-3-(Aminomethyl)-3-(methylamino)-pentane-1,2,5-triol bis(hydrochloride)
• Formula: C7 H20 Cl2 N2 O3
• Calculated formula: C7 H20 Cl2 N2 O3
• SMILES: [Cl-].[Cl-].[NH2+]([C@]([C@@H](CO)O)(CCO)C[NH3+])C
• Title of publication: Crystal structure of (2S,3S)-3-(aminomethyl)-3-(methylamino)pentane-1,2,5-triol bis(hydrochloride), [C7H20N2O3]Cl2
• Authors of publication: Wolfgang Frey; Mohammad Ibrahim; Volker Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 585
• a: 7.9366 ± 0.0006 Å
• b: 11.2874 ± 0.0006 Å
• c: 13.7704 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1233.6 ± 0.15 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: 0.0574
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No