Information card for entry 1504292

Structure parameters

• Formula: C22 H25 N O4 S
• Calculated formula: C22 H25 N O4 S
• SMILES: S(=O)(=O)(N1CC(=C)C[C@](CC1)(C(=O)OC)c1ccccc1)c1ccc(C)cc1
• Title of publication: Palladium-catalyzed decarboxylative [4 + 3] cyclization of gamma-methylidene-delta-valerolactones with 1,1-dicyanocyclopropanes.
• Authors of publication: Shintani, Ryo; Murakami, Masataka; Tsuji, Takaoki; Tanno, Hideyuki; Hayashi, Tamio
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 5642 - 5645
• a: 36.79 ± 0.006 Å
• b: 10.2861 ± 0.0014 Å
• c: 10.833 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4099.5 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No