Information card for entry 4032492

Structure parameters

• Formula: C18 H11 Cl N6 O5
• Calculated formula: C18 H11 Cl N6 O5
• SMILES: Clc1ccc(c2c(onc2C#N)/C(=N/Nc2c(N(=O)=O)cc(N(=O)=O)cc2)C)cc1
• Title of publication: Synthesis of Functionalized 3-Cyanoisoxazoles Using a Dianionic Reagent.
• Authors of publication: Iwai, Kento; Asahara, Haruyasu; Nishiwaki, Nagatoshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 15.1173 ± 0.0003 Å
• b: 14.2656 ± 0.0003 Å
• c: 16.7613 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3614.7 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No