Information card for entry 1545880

Structure parameters

• Formula: C22 H27 N O6 S
• Calculated formula: C22 H27 N O6 S
• SMILES: S(=O)(=O)(N1C(=O)[C@]2(CC(CC2=O)(C)C)C[C@@H]1/C=C/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@@]2(CC(CC2=O)(C)C)C[C@H]1/C=C/C(=O)OCC)c1ccc(cc1)C
• Title of publication: PPh3-Catalyzed [3 + 2] Spiroannulation of 1C,3N-Bisnucleophiles Derived from Secondary β-Ketoamides with δ-Acetoxy Allenoate: A Route to Functionalized Spiro N-Heterocyclic Derivatives.
• Authors of publication: Xing, Jiaojiao; Lei, Yu; Gao, Yu-Ning; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2382 - 2385
• a: 15.5866 ± 0.0016 Å
• b: 9.8958 ± 0.001 Å
• c: 14.265 ± 0.0014 Å
• α: 90°
• β: 98.14 ± 0.002°
• γ: 90°
• Cell volume: 2178.1 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No