Information card for entry 2105153

Structure parameters

• Common name: DL-alanine
• Chemical name: DL-2-Aminopropionic Acid
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: O=C([O-])C(C)[NH3+]
• Title of publication: X-ray diffraction and Raman study of <small>DL</small>-alanine at high pressure: revision of phase transitions
• Authors of publication: Tumanov, Nikolay A.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 412 - 423
• a: 11.537 ± 0.003 Å
• b: 5.554 ± 0.003 Å
• c: 5.6456 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 361.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No