Information card for entry 7104601

Structure parameters

• Formula: C18 H13 N3
• Calculated formula: C18 H13 N3
• SMILES: N12c3ccccc3c3ccccc3C1C(CC2)(C#N)C#N
• Title of publication: A new C-C bond forming annulation reaction leading to pH switchable heterocycles.
• Authors of publication: Kitson, Philip J; Parenty, Alexis D C; Richmond, Craig J; Long, De-Liang; Cronin, Leroy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 27
• Pages of publication: 4067 - 4069
• a: 17.8112 ± 0.0008 Å
• b: 6.4552 ± 0.0003 Å
• c: 11.8419 ± 0.0005 Å
• α: 90°
• β: 99.737 ± 0.004°
• γ: 90°
• Cell volume: 1341.91 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No