Information card for entry 4022606

Structure parameters

• Formula: C12 H11 N O2
• Calculated formula: C12 H11 N O2
• SMILES: COC(=O)C(=C\c1ccc(cc1)C)\C#N
• Title of publication: Stereospecific Synthesis of Polysubstituted E-Olefins by Reaction of Acyclic Nitrones with Free and Platinum(II) Coordinated Organonitriles
• Authors of publication: Lasri, Jamal; Charmier, M. Adília Januário; Haukka, Matti; Pombeiro, Armando J. L.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 750 - 755
• a: 3.999 ± 0.0004 Å
• b: 11.1539 ± 0.0011 Å
• c: 12.225 ± 0.001 Å
• α: 71.924 ± 0.005°
• β: 89.51 ± 0.008°
• γ: 81.01 ± 0.005°
• Cell volume: 511.55 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No