Information card for entry 7115020

Structure parameters

• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• SMILES: O1N=C(C)/C(=C/c2ccccc2)C1
• Title of publication: A novel route to substituted 4-methylene-4,5-dihydroisoxazoles mediated by hafnium(iv) chloride
• Authors of publication: Dunn, Peter J.; Higginson, Paul; Sridharan, Visuvanthar; Graham, Alison B.; Grigg, Ronald; Thornton-Pett, Mark
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 1968
• a: 12.3331 ± 0.0002 Å
• b: 7.3853 ± 0.0002 Å
• c: 20.023 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.77 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No