Information card for entry 1520377

Structure parameters

• Formula: C15 H11 N3 O2
• Calculated formula: C15 H11 N3 O2
• SMILES: c1(ccc(cc1)OC)c1nc(c(n2cccc2)o1)C#N
• Title of publication: C15H11N3O2
• Authors of publication: Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 707
• a: 4.9556 ± 0.0001 Å
• b: 15.8959 ± 0.0004 Å
• c: 15.8659 ± 0.0004 Å
• α: 90°
• β: 92.257 ± 0.002°
• γ: 90°
• Cell volume: 1248.85 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No