Information card for entry 7109136

Structure parameters

• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• SMILES: O=C1N2N(CC1)C(/C(=C\N1C(=O)OCC1)C2)c1ccccc1
• Title of publication: Gold catalyzed [3+2] cycloaddition of N-allenyl amides with azomethine imines
• Authors of publication: Wen Zhou; Xiao-Xiao Li; Guo-Hua Li; Yun Wu; Zili Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3552
• a: 7.91 ± 0.0012 Å
• b: 10.144 ± 0.0016 Å
• c: 19.501 ± 0.002 Å
• α: 99.419 ± 0.019°
• β: 90.797 ± 0.003°
• γ: 105.56 ± 0.02°
• Cell volume: 1484.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No