Information card for entry 4027118

Structure parameters

• Formula: C24 H33 N O3
• Calculated formula: C24 H33 N O3
• SMILES: O=C1O[C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)[C@H]2N(CCC=C12)Cc1ccccc1
• Title of publication: Formation of Optically Pure Cyclic Amines by Intramolecular Conjugate Displacement
• Authors of publication: Ping Cheng; Derrick L. J. Clive
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3348 - 3364
• a: 9.8475 ± 0.0006 Å
• b: 11.6751 ± 0.0007 Å
• c: 19.0604 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2191.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0469
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No