Information card for entry 7241270

Structure parameters

• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: O=C(OC)/C(=C/c1cccc2cccc(N(C)C)c12)C#N
• Title of publication: Modelling of an Aza-Michael Reaction from Crystalline Naphthalene Derivatives Containing Peri-Peri Interactions: Very Long N-C Bonds?
• Authors of publication: Bristow, Jonathan; Naftalin, Isaac; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.; Carravetta, Marina; Heinmaa, Ivo; Stern, Raivo
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 8.6964 ± 0.0008 Å
• b: 9.2214 ± 0.0007 Å
• c: 10.4886 ± 0.0008 Å
• α: 102.971 ± 0.007°
• β: 101.832 ± 0.007°
• γ: 113.041 ± 0.008°
• Cell volume: 712.9 ± 0.13 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 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: 0.0656
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No