Information card for entry 2311087

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [O-]C(=O)[C@@H]([NH3+])C
• Title of publication: Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol
• Authors of publication: Hoser, Anna A.; Madsen, Anders Ø.
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 102 - 114
• a: 5.928 Å
• b: 12.26 Å
• c: 5.794 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 421.092 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0312
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation wavelength: 0.711 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No