Information card for entry 1513454

Structure parameters

• Formula: C28 H24 O3
• Calculated formula: C28 H24 O3
• SMILES: O1C(=C2[C@H](C1)[C@H]([C@H](C(=C2)c1ccccc1)C(=O)OC)c1ccccc1)c1ccccc1.O1C(=C2[C@@H](C1)[C@@H]([C@@H](C(=C2)c1ccccc1)C(=O)OC)c1ccccc1)c1ccccc1
• Title of publication: Highly Stereoselective Generation of Complex Oxy-Bicyclic Scaffolds via an Atom-Economic Pd(II)-Catalyzed Hydroalkynylation, Isomerization and Diels-Alder Cycloaddition Sequence.
• Authors of publication: Shen, Ruwei; Chen, Ke; Deng, Qiulin; Yang, Jianjun; Zhang, Lixiong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1208 - 1211
• a: 10.2556 ± 0.0007 Å
• b: 24.4715 ± 0.0015 Å
• c: 9.0713 ± 0.0008 Å
• α: 90°
• β: 106.55 ± 0.008°
• γ: 90°
• Cell volume: 2182.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No