Information card for entry 4110018

Structure parameters

• Formula: C24 H23 F3 N2 O3
• Calculated formula: C24 H23 F3 N2 O3
• SMILES: O(C(=O)[C@]1(CC(=C)CN2N([C@H]1c1ccc(cc1)C(F)(F)F)CCC2=O)c1ccccc1)C.O(C(=O)[C@@]1(CC(=C)CN2N([C@@H]1c1ccc(cc1)C(F)(F)F)CCC2=O)c1ccccc1)C
• Title of publication: γ-Methylidene-δ-valerolactones as a Coupling Partner for Cycloaddition: Palladium-Catalyzed [4 + 3] Cycloaddition with Nitrones
• Authors of publication: Ryo Shintani; Masataka Murakami; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12356 - 12357
• a: 10.979 ± 0.004 Å
• b: 14.52 ± 0.006 Å
• c: 14.534 ± 0.006 Å
• α: 90°
• β: 108.12 ± 0.014°
• γ: 90°
• Cell volume: 2202 ± 1.5 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No