Information card for entry 1504290

Structure parameters

• Formula: C28 H32 N2 O3
• Calculated formula: C28 H32 N2 O3
• SMILES: O(CC)CC.O(C(=O)[C@@]1(CC(=C)CC(C#N)(C#N)C[C@H]1c1ccccc1)c1ccccc1)C.O(CC)CC.O(C(=O)[C@]1(CC(=C)CC(C#N)(C#N)C[C@@H]1c1ccccc1)c1ccccc1)C
• 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: 12.587 ± 0.003 Å
• b: 12.897 ± 0.004 Å
• c: 30.669 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4979 ± 2 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• 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: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No