Information card for entry 2104785

Structure parameters

• Common name: L-alanine
• Chemical name: (S)-2-Aminopropanoic acid
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: [C@@H](C(=O)[O-])(C)[NH3+]
• Title of publication: Pressure-induced phase transitions in <small>L</small>-alanine, revisited
• Authors of publication: Tumanov, N. A.; Boldyreva, E. V.; Kolesov, B. A.; Kurnosov, A. V.; Quesada Cabrera, R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 458 - 471
• a: 5.6729 ± 0.0007 Å
• b: 5.671 ± 0.002 Å
• c: 12.047 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 387.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Cell measurement pressure: 2200000 kPa
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes