Information card for entry 7217857

Structure parameters

• Chemical name: N-Isopropyl-DL-valine
• Formula: C8 H17 N O2
• Calculated formula: C8 H17 N O2
• SMILES: O=C([O-])C([NH2+]C(C)C)C(C)C
• Title of publication: Hydrogen bond architecture in crystal structures of N-alkylated hydrophobic amino acids
• Authors of publication: Görbitz, C. H.; Leirvåg, A. B.; Jacobsen, Ø.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 41
• Pages of publication: 9631
• a: 17.382 ± 0.004 Å
• b: 10.705 ± 0.002 Å
• c: 9.608 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1787.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No