Information card for entry 4100856

Structure parameters

• Formula: C12 H15 N3 O
• Calculated formula: C12 H15 N3 O
• SMILES: OC(c1n(nnc1)Cc1ccccc1)(C)C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 7.1861 ± 0.0008 Å
• b: 10.2628 ± 0.0012 Å
• c: 15.5477 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1146.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No