Information card for entry 2105095

Structure parameters

• Common name: DL-serine
• Chemical name: 2-amino-3-hydroxypropanoic acid
• Formula: C3 H7 N O3
• Calculated formula: C3 H7 N O3
• SMILES: [O-]C(=O)C([NH3+])CO
• Title of publication: Effect of pressure on crystalline <small>L</small>- and <small>DL</small>-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study
• Authors of publication: Zakharov, Boris A.; Kolesov, Boris A.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: 275 - 286
• a: 4.8307 ± 0.0012 Å
• b: 8.956 ± 0.002 Å
• c: 10.175 ± 0.01 Å
• α: 90°
• β: 101.33 ± 0.05°
• γ: 90°
• Cell volume: 431.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes