Information card for entry 2311691

Structure parameters

• Formula: C8 H15 N O3
• Calculated formula: C8 H15 N O3
• SMILES: OC(=O)[C@@H](NC(=O)C)[C@@H](CC)C.OC(=O)[C@H](NC(=O)C)[C@H](CC)C
• 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: 11.6067 ± 0.0006 Å
• b: 12.8312 ± 0.0005 Å
• c: 13.3226 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1984.11 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No