Information card for entry 4022420

Structure parameters

• Chemical name: kp137
• Formula: C15 H12 N4
• Calculated formula: C15 H12 N4
• SMILES: N12[C@H]([C@@H]([C@@H]3C=C[C@H](c4c1cccc4)[C@H]2N3)C#N)C#N.N12[C@@H]([C@H]([C@H]3C=C[C@@H](c4c1cccc4)[C@@H]2N3)C#N)C#N
• Title of publication: Unexpected Ring Transformation to Pyrrolo[3.2-b]pyridine Derivatives. Fused Azolium Salts. 22
• Authors of publication: Zsuzsanna Riedl; Péter Kövér; György Hajós; Orsolya Egyed; László Fábián; András Messmer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5652 - 5659
• a: 8.069 ± 0.001 Å
• b: 9.488 ± 0.001 Å
• c: 16.125 ± 0.001 Å
• α: 90°
• β: 103.17 ± 0.01°
• γ: 90°
• Cell volume: 1202 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No