Information card for entry 1502894

Structure parameters

• Common name: sx2702
• Chemical name: Cis-5-Methylene-N-tosyl 3-azabicyclo[4.3.0]nonane
• Formula: C16 H21 N O2 S
• Calculated formula: C16 H21 N O2 S
• SMILES: S(=O)(=O)(N1CC(=C)[C@@H]2CCC[C@@H]2C1)c1ccc(cc1)C.S(=O)(=O)(N1CC(=C)[C@H]2CCC[C@H]2C1)c1ccc(cc1)C
• Title of publication: Reaction of alpha-ene-vinylcyclopropanes: type II intramolecular [5+2] cycloaddition or [3+2] cycloaddition?
• Authors of publication: Li, Qian; Jiang, Guo-Jie; Jiao, Lei; Yu, Zhi-Xiang
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1332 - 1335
• a: 9.5014 ± 0.0019 Å
• b: 16.309 ± 0.003 Å
• c: 10.359 ± 0.002 Å
• α: 90°
• β: 112.37 ± 0.03°
• γ: 90°
• Cell volume: 1484.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• 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: 0.1155
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No