Information card for entry 2103569

Structure parameters

• Formula: C5 H12 Cl N3 O2
• Calculated formula: C5 H12 Cl N3 O2
• SMILES: [Cl-].[NH3+][C@H](C(=O)N)CCC(=O)N
• Title of publication: Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts
• Authors of publication: In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 72 - 81
• a: 7.741 ± 0.002 Å
• b: 4.8907 ± 0.0013 Å
• c: 10.8159 ± 0.001 Å
• α: 90°
• β: 94.18 ± 0.013°
• γ: 90°
• Cell volume: 408.39 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.387
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes