Information card for entry 4026564

Structure parameters

• Formula: C15 H19 N3 O
• Calculated formula: C15 H19 N3 O
• SMILES: c1(N(C)C)c(ccc2cccc(N(C)C)c12)/C=N/O
• 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: 8.3498 ± 0.0011 Å
• b: 10.0042 ± 0.0013 Å
• c: 17.756 ± 0.002 Å
• α: 98.894 ± 0.003°
• β: 102.414 ± 0.003°
• γ: 101.285 ± 0.003°
• Cell volume: 1390.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1132
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No