Information card for entry 1504064

Structure parameters

• Formula: C25 H26 Br N O4
• Calculated formula: C25 H26 Br N O4
• SMILES: Brc1cc2c(N(C)C(=O)[C@]32OCC(=C)C[C@]3(c2ccccc2)C(=O)OC(C)(C)C)cc1.Brc1cc2c(N(C)C(=O)[C@@]32OCC(=C)C[C@@]3(c2ccccc2)C(=O)OC(C)(C)C)cc1
• Title of publication: Stereoselective synthesis of spirooxindoles by palladium-catalyzed decarboxylative cyclization of gamma-methylidene-delta-valerolactones with isatins.
• Authors of publication: Shintani, Ryo; Hayashi, Shin-ya; Murakami, Masataka; Takeda, Momotaro; Hayashi, Tamio
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3754 - 3756
• a: 17.103 ± 0.004 Å
• b: 8.857 ± 0.002 Å
• c: 29.744 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4505.7 ± 1.9 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No