Information card for entry 7212900

Structure parameters

• Common name: L-isoserine
• Formula: C3 H7 N O3
• Calculated formula: C3 H7 N O3
• SMILES: C(=O)([O-])[C@@H](O)C[NH3+]
• Title of publication: IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations.
• Authors of publication: Dobrowolski, Jan Cz; Jamróz, Michał H; Kołos, Robert; Rode, Joanna E.; Cyrański, Michał K; Sadlej, Joanna
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 10818 - 10830
• a: 9.9244 ± 0.0012 Å
• b: 10.369 ± 0.0015 Å
• c: 4.038 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 415.53 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No