Information card for entry 4020898

Structure parameters

• Formula: C12 H21 N3 O4
• Calculated formula: C12 H21 N3 O4
• SMILES: O1[C@H](CNC(=O)CNC(=O)[C@@H](NC(=O)C[C@H]1C)C)C
• Title of publication: Synthesis and Conformational Studies of Dipeptides Constrained by Disubstituted 3-(Aminoethoxy)propionic Acid Linkers
• Authors of publication: D. Srinivasa Reddy; David Vander Velde; Jeffrey Aubé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 1716 - 1719
• a: 9.394 ± 0.003 Å
• b: 14.776 ± 0.004 Å
• c: 10.445 ± 0.003 Å
• α: 90°
• β: 107.214 ± 0.006°
• γ: 90°
• Cell volume: 1384.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No