Information card for entry 1555984

Structure parameters

• Formula: C28 H24 Br N O2
• Calculated formula: C28 H24 Br N O2
• SMILES: Brc1cc(C2=C([C@@H](c3ccccc3)C[C@H](O2)CC(=O)CCc2ccccc2)C#N)ccc1
• Title of publication: Asymmetric Inverse-Electron-Demand Oxa-Diels-Alder Reaction of Allylic Ketones through Dienamine Catalysis.
• Authors of publication: Shi, Ming-Lin; Zhan, Gu; Zhou, Su-Lan; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6480 - 6483
• a: 10.8033 ± 0.0003 Å
• b: 12.0109 ± 0.0004 Å
• c: 17.2824 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2242.52 ± 0.13 ų
• Cell temperature: 293.51 ± 0.1 K
• Ambient diffraction temperature: 293.51 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No