Information card for entry 4026269

Structure parameters

• Formula: C15 H22 N2 O3
• Calculated formula: C15 H22 N2 O3
• SMILES: O(C(=O)N1[C@@]2(C(=O)NCC=C)CC[C@@H]1C=C2)C(C)(C)C.O(C(=O)N1[C@]2(C(=O)NCC=C)CC[C@H]1C=C2)C(C)(C)C
• Title of publication: Ring-Rearrangement Metathesis of 1-Substituted 7-Azanorbornenes as an Entry to 1-Azaspiro[4.5]decane systems
• Authors of publication: Javier Carreras; Alberto Avenoza; Jesús H. Busto; Jesús M. Peregrina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3381 - 3391
• a: 9.9089 ± 0.0004 Å
• b: 16.8338 ± 0.0007 Å
• c: 17.9452 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2993.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1032
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1508
• 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