Information card for entry 4029273

Structure parameters

• Formula: C17 H22 N2 O2
• Calculated formula: C17 H22 N2 O2
• SMILES: O1CCOC21CCN([C@](C2)(C#N)C)[C@H](C)c1ccccc1
• Title of publication: Electrochemical Access to 8-(1-Phenyl-ethyl)-1,4-dioxa-8-aza-spiro[4.5]decane-7-carbonitrile. Application to the Asymmetric Syntheses of (+)-Myrtine and Alkaloid (+)-241D.
• Authors of publication: Vu, Van Ha; Louafi, Fadila; Girard, Nicolas; Marion, Ronan; Roisnel, Thierry; Dorcet, Vincent; Hurvois, Jean-Pierre
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3358 - 3373
• a: 6.8561 ± 0.0002 Å
• b: 12.1178 ± 0.0005 Å
• c: 18.7361 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.61 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No