Information card for entry 4021284

Structure parameters

• Formula: C8 H11 N3 O4
• Calculated formula: C8 H11 N3 O4
• SMILES: O=C(OCC)c1nn(c(N)c1)C(=O)OC
• Title of publication: New Heterocyclic β-Sheet Ligands with Peptidic Recognition Elements
• Authors of publication: P. Rzepecki; H. Gallmeier; N. Geib; Katarina Cernovska; B. König; T. Schrader
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 5168 - 5178
• a: 6.3241 ± 0.0007 Å
• b: 6.4956 ± 0.0008 Å
• c: 12.4132 ± 0.0015 Å
• α: 93.687 ± 0.014°
• β: 96.857 ± 0.013°
• γ: 95.235 ± 0.014°
• Cell volume: 502.7 ± 0.11 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No