Information card for entry 4509815

Structure parameters

• Formula: C6 H13 N O2
• Calculated formula: C6 H13 N O2
• SMILES: [NH3+]C(C(=O)[O-])CCCC
• Title of publication: The Elusive High Temperature Solid-State Structure ofd,l-Norleucine
• Authors of publication: Coles, S. J.; Gelbrich, T.; Griesser, U. J.; Hursthouse, M. B.; Pitak, M.; Threlfall, T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4610
• a: 16.513 ± 0.0008 Å
• b: 4.774 ± 0.0002 Å
• c: 9.9245 ± 0.0004 Å
• α: 90°
• β: 102.338 ± 0.003°
• γ: 90°
• Cell volume: 764.31 ± 0.06 ų
• Cell temperature: 385 ± 2 K
• Ambient diffraction temperature: 385 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No