Information card for entry 7053563

Structure parameters

• Common name: N-Pyridin-2-yl-5H-dibenzo(d,f)(1,3)diazepine-6-carboxamide
• Chemical name: N-Pyridin-2-yl-5H-dibenzo[d,f][1,3]diazepine-6-carboxamide
• Formula: C19 H14 N4 O
• Calculated formula: C19 H14 N4 O
• SMILES: N1=C(Nc2ccccc2c2c1cccc2)C(=O)Nc1ncccc1
• Title of publication: Mechanisms of reactions conducted on α-amido-α-aminonitrones, determined based on the structures of their crystalline products and DFT calculations
• Authors of publication: Trzewik, Bartosz; Seidler, Tomasz; Brocławik, Ewa; Stadnicka, Katarzyna
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 2220
• a: 10.3641 ± 0.0002 Å
• b: 11.7961 ± 0.0003 Å
• c: 14.4961 ± 0.0004 Å
• α: 89.766 ± 0.001°
• β: 69.834 ± 0.001°
• γ: 70.166 ± 0.001°
• Cell volume: 1552.07 ± 0.07 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
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No