Information card for entry 2311692

Structure parameters

• Formula: C8 H18 N2 O3
• Calculated formula: C8 H18 N2 O3
• SMILES: [O-]C(=O)[C@H](NC(=O)C)[C@@H](CC)C.[NH4+].[O-]C(=O)[C@@H](NC(=O)C)[C@H](CC)C.[NH4+]
• Title of publication: Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine and their ammonium salts; role of ammonium ions in crystal structure formation.
• Authors of publication: Yajima, Tatsuo; Kimura, Makiko; Hori, Yoshihiro; Shiraiwa, Tadashi
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 4
• Pages of publication: 650 - 657
• a: 7.907 ± 0.004 Å
• b: 5.843 ± 0.003 Å
• c: 23.633 ± 0.01 Å
• α: 90°
• β: 96.126 ± 0.008°
• γ: 90°
• Cell volume: 1085.6 ± 0.9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No