Information card for entry 7115347

Structure parameters

• Formula: C21 H18 N2 O5
• Calculated formula: C21 H18 N2 O5
• SMILES: O=N(=O)c1ccc(cc1)c1ccc(c(c1N)c1ccc(OC)cc1)C(=O)OC
• Title of publication: [3+3] annulation of allylic phosphoryl-stabilized carbanions/phosphorus ylides and vinyl azides: a practice strategy for synthesis of polyfunctionalized anilines
• Authors of publication: Shen Liu; Wenteng Chen; Jing Luo; Yongping Yu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8539
• a: 34.026 ± 0.003 Å
• b: 8.1856 ± 0.0007 Å
• c: 13.2003 ± 0.0009 Å
• α: 90°
• β: 94.279 ± 0.007°
• γ: 90°
• Cell volume: 3666.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0709
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No