Information card for entry 7155331

Structure parameters

• Formula: C16 H21 N3 O3
• Calculated formula: C16 H21 N3 O3
• SMILES: c1(ccccc1C)C(C(=N#N)C(=O)OCC)N1CCOCC1
• Title of publication: Silver-catalyzed nucleophilic substitution of aminals with ethyl diazoacetate: a new pathway to β-amino-α-diazoesters.
• Authors of publication: Li, Jiawen; Qin, Guiping; Huang, Hanmin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 45
• Pages of publication: 10572 - 10575
• a: 10.3562 ± 0.0019 Å
• b: 14.494 ± 0.003 Å
• c: 10.9559 ± 0.0019 Å
• α: 90°
• β: 98.598 ± 0.003°
• γ: 90°
• Cell volume: 1626 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No