Information card for entry 4026591

Structure parameters

• Formula: C15 H17 N O5
• Calculated formula: C15 H17 N O5
• SMILES: O(c1c(N(=O)=O)c(ccc1)/C=C/C(=C\C)C(=O)OCC)C
• Title of publication: PBu3-Mediated Vinylogous Wittig Reaction of α-Methyl Allenoates with Aldehydes and Mechanistic Investigations
• Authors of publication: Silong Xu; Rongshun Chen; Zhengjie He
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7528 - 7538
• a: 28.261 ± 0.004 Å
• b: 7.783 ± 0.001 Å
• c: 13.361 ± 0.002 Å
• α: 90°
• β: 102.794 ± 0.005°
• γ: 90°
• Cell volume: 2865.9 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No