Information card for entry 4100246

Structure parameters

• Formula: C12 H22 N4 O4
• Calculated formula: C12 H22 N4 O4
• SMILES: N(C(=O)[C@@H]([NH3+])CC(C)C)[C@H](C(=O)[O-])Cc1[nH]cnc1.O
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 12.24 ± 0.003 Å
• b: 21.081 ± 0.005 Å
• c: 6.1137 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No