Information card for entry 4021179

Structure parameters

• Formula: C11 H11 N3 O3
• Calculated formula: C11 H11 N3 O3
• SMILES: O=C1N(CC)C(=O)CN(N=O)c2c1cccc2
• Title of publication: Synthesis of 1,4-Benzodiazepine-3,5-diones
• Authors of publication: Per Wiklund; Mark Rogers-Evans; Jan Bergman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 6371 - 6376
• a: 8.8931 ± 0.0018 Å
• b: 11.851 ± 0.002 Å
• c: 10.408 ± 0.002 Å
• α: 90°
• β: 97.25 ± 0.03°
• γ: 90°
• Cell volume: 1088.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No