Information card for entry 4022422

Structure parameters

• Chemical name: kp83
• Formula: C21 H14 Cl2 N4 S
• Calculated formula: C21 H14 Cl2 N4 S
• SMILES: Clc1ccc(N2[C@H]([C@@H]([C@@H]3N=C(Sc4ccc(Cl)cc4)C=C[C@H]23)C#N)C#N)cc1.Clc1ccc(N2[C@@H]([C@H]([C@H]3N=C(Sc4ccc(Cl)cc4)C=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: 10.904 ± 0.001 Å
• b: 18.298 ± 0.001 Å
• c: 10.284 ± 0.001 Å
• α: 90°
• β: 99.305 ± 0.008°
• γ: 90°
• Cell volume: 2024.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.067
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No