Information card for entry 4025827

Structure parameters

• Formula: C25 H29 N O2
• Calculated formula: C25 H29 N O2
• SMILES: [C@H](N(Cc1ccccc1)Cc1ccccc1)([C@@H](C(O)(C)C)O)c1ccccc1.[C@@H](N(Cc1ccccc1)Cc1ccccc1)([C@H](C(O)(C)C)O)c1ccccc1
• Title of publication: One-Pot Conversions of Olefins to Cyclic Carbonates and Secondary Allylic and Homoallylic Amines to Cyclic Carbamates
• Authors of publication: Stephen G. Davies; Ai M. Fletcher; Wataru Kurosawa; James A. Lee; Giovanna Poce; Paul M. Roberts; James E. Thomson; David M. Williamson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7745 - 7756
• a: 10.1455 ± 0.0001 Å
• b: 8.4732 ± 0.0001 Å
• c: 24.9311 ± 0.0004 Å
• α: 90°
• β: 97.0646 ± 0.0006°
• γ: 90°
• Cell volume: 2126.93 ± 0.05 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No