Information card for entry 7051490

Structure parameters

• Formula: C12 H11 N3 O3
• Calculated formula: C12 H11 N3 O3
• SMILES: O=C(/C(=N\Nc1ccccc1C#N)C(=O)OC)C
• Journal of publication: New Journal of Chemistry
• Year of publication: 1999
• a: 8.302 ± 0.001 Å
• b: 8.516 ± 0.002 Å
• c: 9.333 ± 0.002 Å
• α: 99.5 ± 0.02°
• β: 97.06 ± 0.02°
• γ: 108.21 ± 0.02°
• Cell volume: 607.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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