Information card for entry 7103640

Structure parameters

• Formula: C24 H32 Br N O2
• Calculated formula: C24 H32 Br N O2
• SMILES: [C@H]1(C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)OC(=O)[C@@]1([C@H]2C=C[C@H](C2)NC1)Br
• Title of publication: Stereoselective aza-Diels‒Alder reactions with 2H-azirines as dienophiles furnishing highly functionalized tetrahydropyridines
• Authors of publication: Timén, Åsa Sjöholm; Fischer, Andreas; Somfai, Peter
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 1150 - 1151
• a: 6.5565 ± 0.0012 Å
• b: 10.915 ± 0.002 Å
• c: 30.422 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2177.1 ± 0.7 ų
• Cell temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No