Information card for entry 1559794

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [NH3+][C@@H](C)C(=O)[O-]
• Title of publication: Accurate crystal structures and chemical properties from NoSpherA2.
• Authors of publication: Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1675 - 1692
• a: 5.9279 ± 0.001 Å
• b: 12.2597 ± 0.0017 Å
• c: 5.7939 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 421.07 ± 0.11 ų
• Cell temperature: 23 K
• Ambient diffraction temperature: 23 K
• Number of distinct elements: 4
• 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: 0.0196
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2147
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No