Information card for entry 4031123

Structure parameters

• Formula: C21 H27 N
• Calculated formula: C21 H27 N
• SMILES: c1ccccc1CN[C@@H](c1ccccc1)C/C=C/[C@@H](C)CC
• Title of publication: Aza-[2,3]-Wittig Sigmatropic Rearrangement of Allylic Tertiary Amines: A Successful Example with High Chirality Transfer.
• Authors of publication: Drouillat, B.; Wright, K.; Quinodoz, P.; Marrot, J.; Couty, F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6936 - 6940
• a: 5.5475 ± 0.0005 Å
• b: 16.3419 ± 0.0015 Å
• c: 19.7031 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1786.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No