Information card for entry 1505451

Structure parameters

• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: O[C@]1(N=C2[C@](OC)(C1)CCc1c2cccc1)C.O[C@@]1(N=C2[C@@](OC)(C1)CCc1c2cccc1)C
• Title of publication: Fragmentation of nitrone triflates to 9-membered rings.
• Authors of publication: Murphy, John A.; Mahesh, Mohan; McPheators, Gary; Anand, R. Vijaya; McGuire, Thomas M.; Carling, Robert; Kennedy, Alan R.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 3233 - 3236
• a: 17.4562 ± 0.0007 Å
• b: 15.5902 ± 0.0004 Å
• c: 17.8949 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4870 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No