Information card for entry 4518090

Structure parameters

• Formula: C15 H13 N3 O
• Calculated formula: C15 H13 N3 O
• SMILES: N1=C(c2ccccc2)CC(=O)N(c2ncccc12)C
• Title of publication: Regiospecific Synthesis and Structural Studies of 3,5-Dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones and Comparison with 1,3-Dihydro-2H-benzo[b][1,4]diazepin-2-ones
• Authors of publication: Núñez Alonso, David; Pérez-Torralba, Marta; Claramunt, Rosa M.; Torralba, M. Carmen; Delgado-Martínez, Patricia; Alkorta, Ibon; Elguero, José; Roussel, Christian
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 21.088 ± 0.003 Å
• b: 8.619 ± 0.0013 Å
• c: 17.432 ± 0.003 Å
• α: 90°
• β: 126.527 ± 0.002°
• γ: 90°
• Cell volume: 2546 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No