Information card for entry 4515054

Structure parameters

• Common name: Hamada_CNA_27_10_13
• Formula: C15 H12 Cl N5
• Calculated formula: C15 H12 Cl N5
• SMILES: C(#N)[C@@H]1[C@@H]2C=C(c3ccc(Cl)cc3)C(=C(N)N2NC1)C#N.C(#N)[C@H]1[C@H]2C=C(c3ccc(Cl)cc3)C(=C(N)N2NC1)C#N
• Title of publication: Scalable Sonochemical Synthetic Strategy for Pyrazolo[1,5-<i>a</i>]pyridine Derivatives: First Catalyst-Free Concerted [3 + 2] Cycloaddition of Alkyne and Alkene Derivatives to 2-Imino-1<i>H</i>-pyridin-1-amines.
• Authors of publication: Ibrahim, Hamada Mohamed; Behbehani, Haider; Mostafa, Noha S.
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 7182 - 7193
• a: 7.2408 ± 0.0002 Å
• b: 24.7912 ± 0.0006 Å
• c: 8.5046 ± 0.0002 Å
• α: 90°
• β: 109.173 ± 0.002°
• γ: 90°
• Cell volume: 1441.96 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No