Information card for entry 1508807

Structure parameters

• Formula: C22 H27 N O7
• Calculated formula: C22 H27 N O7
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)OC)[C@H]1[C@@H](CC(C1)(C(=O)OC)C(=O)OC)C=C
• Title of publication: Dual amine and palladium catalysis in diastereo- and enantioselective allene carbocyclization reactions.
• Authors of publication: Li, Meiling; Datta, Swarup; Barber, David M.; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6350 - 6353
• a: 8.8732 ± 0.0002 Å
• b: 9.6183 ± 0.0002 Å
• c: 25.3162 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.61 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9568
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No