Information card for entry 1502893

Structure parameters

• Formula: C17 H21 N O2 S
• Calculated formula: C17 H21 N O2 S
• SMILES: S(=O)(=O)(N1C[C@@]2([C@](C=C1)(C2)C)C1CC1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@]2([C@@](C=C1)(C2)C)C1CC1)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: 8.4158 ± 0.0017 Å
• b: 9.0268 ± 0.0018 Å
• c: 11.505 ± 0.002 Å
• α: 78.21 ± 0.03°
• β: 86.73 ± 0.03°
• γ: 65.64 ± 0.03°
• Cell volume: 779 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No