Information card for entry 4027120

Structure parameters

• Formula: C33 H37 N O3
• Calculated formula: C33 H37 N O3
• SMILES: O1C(=O)C2=Cc3ccc4ccccc4c3CN([C@H]2[C@@H]1O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)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: 5.5725 ± 0.0001 Å
• b: 18.1754 ± 0.0003 Å
• c: 26.6342 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2697.58 ± 0.08 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: 0.0329
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No