Information card for entry 2108891

Structure parameters

• Common name: glycolaldehyde ammonia
• Formula: C6 H12 N3 O3
• Calculated formula: C6 H12 N3 O3
• SMILES: [C@@H]1(N[C@H](N[C@H](N1)CO)CO)CO
• Title of publication: A previously unknown cyclic alkanolamine and molecular ranking using the pair distribution function
• Authors of publication: Gallo, Gianpiero; Terban, Maxwell W.; Moudrakovski, Igor; Huber, Tatjana; Etter, Martin; Ernst, Martin; Hinrichsen, Bernd; Dinnebier, Robert E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 986 - 995
• a: 12.1054 ± 0.0002 Å
• b: 13.5537 ± 0.0002 Å
• c: 5.20741 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 854.4 ± 0.02 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 40
• Hermann-Mauguin space group symbol: A m a 2
• Hall space group symbol: A 2 -2a
• RFsqd: 0.053
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No