Information card for entry 7050084

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [O-]C(=O)[C@@H]([NH3+])C
• Title of publication: Neutron diffraction investigations of l- and d-alanine at different temperatures: the search for structural evidence for parity violation
• Authors of publication: Wilson, Chick C.; Myles, Dean; Ghosh, Minakshi; Johnson, Louise N.; Wang, Wenging
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 1318
• a: 5.94 ± 0.003 Å
• b: 12.274 ± 0.005 Å
• c: 5.806 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 423.3 ± 0.4 ų
• Cell temperature: 60 ± 1 K
• Ambient diffraction temperature: 60 ± 1 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: 0.0588
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.315
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No