Information card for entry 1503748

Structure parameters

• Formula: C22 H28 N O5 P S
• Calculated formula: C22 H28 N O5 P S
• SMILES: [C@@H]1([C@@](CC(=C)CN1P(=O)(OCC)OCC)(c1ccsc1)C(=O)OC)c1ccccc1.[C@H]1([C@](CC(=C)CN1P(=O)(OCC)OCC)(c1ccsc1)C(=O)OC)c1ccccc1
• Title of publication: Stereoselective synthesis of nipecotic acid derivatives via palladium-catalyzed decarboxylative cyclization of gamma-methylidene-delta-valerolactones with imines.
• Authors of publication: Shintani, Ryo; Murakami, Masataka; Hayashi, Tamio
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 457 - 459
• a: 12.596 ± 0.003 Å
• b: 17.629 ± 0.004 Å
• c: 20.182 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4481.5 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No