Information card for entry 4025826

Structure parameters

• Formula: C26 H27 N O3
• Calculated formula: C26 H27 N O3
• SMILES: [C@@H]([C@H]1C(OC(=O)O1)(C)C)(N(Cc1ccccc1)Cc1ccccc1)c1ccccc1.[C@H]([C@@H]1C(OC(=O)O1)(C)C)(N(Cc1ccccc1)Cc1ccccc1)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: 8.7549 ± 0.0002 Å
• b: 9.838 ± 0.0003 Å
• c: 14.0722 ± 0.0005 Å
• α: 85.2408 ± 0.0011°
• β: 83.4949 ± 0.0012°
• γ: 66.4693 ± 0.0013°
• Cell volume: 1103.16 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9639
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No