Information card for entry 2310007

Structure parameters

• Chemical name: L-Homoserine
• Formula: C4 H9 N O3
• Calculated formula: C4 H9 N O3
• SMILES: C(=O)([O-])[C@H](CCO)[NH3+]
• Title of publication: Crystal-field effects in <small>L</small>-homoserine: multipoles <i>versus</i> quantum chemistry
• Authors of publication: Dittrich, B.; Sze, E.; Holstein, J. J.; Hübschle, C. B.; Jayatilaka, D.
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 435 - 442
• a: 9.1735 ± 0.0001 Å
• b: 11.4736 ± 0.0002 Å
• c: 5.4171 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 570.166 ± 0.016 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for all reflections included in the refinement: 0.0156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8986
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No