Information card for entry 4029269

Structure parameters

• Formula: C18 H30 N O3 P S
• Calculated formula: C18 H30 N O3 P S
• SMILES: S=P([O-])(C(C)(C)C)c1ccccc1.C[C@@H]1[NH2+]CCC2(C1)OCCO2
• 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: 9.6316 ± 0.0004 Å
• b: 10.2372 ± 0.0004 Å
• c: 10.7405 ± 0.0005 Å
• α: 97.58 ± 0.002°
• β: 94.223 ± 0.002°
• γ: 108.013 ± 0.002°
• Cell volume: 990.93 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No