Information card for entry 4025823

Structure parameters

• Formula: C14 H19 N O3
• Calculated formula: C14 H19 N O3
• SMILES: O1[C@H]([C@@H](O)CCC)CN(C1=O)Cc1ccccc1.O1[C@@H]([C@H](O)CCC)CN(C1=O)Cc1ccccc1
• 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: 9.6645 ± 0.0004 Å
• b: 11.3513 ± 0.0004 Å
• c: 12.7583 ± 0.0005 Å
• α: 101.402 ± 0.0016°
• β: 104.983 ± 0.0016°
• γ: 90.623 ± 0.002°
• Cell volume: 1322.54 ± 0.09 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: 0.1635
• Residual factor for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections: 0.1712
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No