Information card for entry 1513945

Structure parameters

• Common name: 13315a
• Formula: C27 H32 N2 O4 S
• Calculated formula: C27 H32 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@H](Cc2ccccc2)[C@H]2CC[C@@H]1C=C2N1C(=O)OC[C@H]1C(C)C)c1ccc(cc1)C
• Title of publication: Stereoselective Synthesis of Isoquinuclidines through an Aza-[4 + 2] Cycloaddition of Chiral Cyclic 2-Amidodienes.
• Authors of publication: Fang, Li-Chao; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1826 - 1829
• a: 6.5295 ± 0.0006 Å
• b: 16.1868 ± 0.0015 Å
• c: 22.781 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2407.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0274
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No