Information card for entry 4026562

Structure parameters

• Formula: C13 H13 N3
• Calculated formula: C13 H13 N3
• SMILES: N(c1cccc2ccc3c([nH]nc3)c12)(C)C
• Title of publication: H-Bond-Assisted Intramolecular Nucleophilic Displacement of the 1-NMe2 Group in 1,8-Bis(dimethylamino)naphthalenes as a Route to Multinuclear Heterocyclic Compounds and Strained Naphthalene Derivatives
• Authors of publication: Maria A. Povalyakhina; Alexander S. Antonov; Olga V. Dyablo; Valery A. Ozeryanskii; Alexander F. Pozharskii
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7157 - 7166
• a: 7.4737 ± 0.0014 Å
• b: 12.984 ± 0.002 Å
• c: 23.026 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No