Information card for entry 1508295

Structure parameters

• Formula: C26 H27 N O2
• Calculated formula: C26 H27 N O2
• SMILES: O=N(=O)c1cc2[C@@H]3[C@H](C(=C4/[C@H](CCc5cccc(c45)C)C)/c2cc1)[C@H]1CC[C@@H]3C1.O=N(=O)c1cc2[C@H]3[C@@H](C(=C4/[C@@H](CCc5cccc(c45)C)C)/c2cc1)[C@@H]1CC[C@H]3C1
• Title of publication: Modular and stereoselective synthesis of tetrasubstituted helical alkenes via a palladium-catalyzed domino reaction.
• Authors of publication: Liu, Hongqiang; El-Salfiti, Mohamed; Chai, David I.; Auffret, Jérémy; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3648 - 3651
• a: 9.6278 ± 0.0003 Å
• b: 9.946 ± 0.0003 Å
• c: 11.6593 ± 0.0004 Å
• α: 98.774 ± 0.002°
• β: 99.335 ± 0.002°
• γ: 110.505 ± 0.001°
• Cell volume: 1005.06 ± 0.06 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No