Information card for entry 4027116

Structure parameters

• Formula: C20 H28 O3 Se
• Calculated formula: C20 H28 O3 Se
• SMILES: [Se]([C@H]1C(=O)O[C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)C1)c1ccccc1
• 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: 10.8582 ± 0.0014 Å
• b: 9.0165 ± 0.0012 Å
• c: 19.867 ± 0.003 Å
• α: 90°
• β: 99.776 ± 0.0015°
• γ: 90°
• Cell volume: 1916.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No