Information card for entry 7223939

Structure parameters

• Chemical name: L-alanine
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [O-]C(=O)[C@@H]([NH3+])C
• Title of publication: Single-crystal structure determination from microcrystalline powders (σim 5 μm) by an orientation attachment mountable on an in-house X-ray diffractometer
• Authors of publication: Tsuboi, Chiaki; Aburaya, Kazuaki; Kimura, Fumiko; Maeyama, Masataka; Kimura, Tsunehisa
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2404
• a: 5.779 ± 0.002 Å
• b: 6.031 ± 0.002 Å
• c: 12.318 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 429.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.045
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No