Information card for entry 4509814

Structure parameters

• Formula: C6 H13 N O2
• Calculated formula: C6 H13 N O2
• SMILES: C(=O)(C(CCCC)[NH3+])[O-]
• 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: 31.2955 ± 0.0009 Å
• b: 4.7266 ± 0.0001 Å
• c: 9.8803 ± 0.0003 Å
• α: 90°
• β: 91.87 ± 0.002°
• γ: 90°
• Cell volume: 1460.73 ± 0.07 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No