Information card for entry 4022421

Structure parameters

• Chemical name: kp158
• Formula: C15 H11 Cl N4
• Calculated formula: C15 H11 Cl N4
• SMILES: Clc1ccc(N2[C@@H]([C@H]([C@H]3N=CC=C[C@@H]23)C#N)C#N)cc1.Clc1ccc(N2[C@H]([C@@H]([C@@H]3N=CC=C[C@H]23)C#N)C#N)cc1
• 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: 11.913 ± 0.001 Å
• b: 13.827 ± 0.001 Å
• c: 8.3 ± 0.001 Å
• α: 90°
• β: 90.51 ± 0.01°
• γ: 90°
• Cell volume: 1367.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No