Information card for entry 2102116

Structure parameters

• Common name: DL-Allylglycine
• Chemical name: DL-2-amino-4-pentenoic acid
• Formula: C5 H9 N O2
• Calculated formula: C5 H9 N O2
• SMILES: [O-]C(=O)C([NH3+])CC=C
• Title of publication: Non-centrosymmetric racemates: space-group frequencies and conformational similarities between crystallographically independent molecules
• Authors of publication: Dalhus, Bjørn; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 715 - 719
• a: 9.8588 ± 0.0005 Å
• b: 4.8125 ± 0.0003 Å
• c: 25.0546 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1188.73 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No