Information card for entry 1504004

Structure parameters

• Common name: endo-6a
• Formula: C22 H27 N O5
• Calculated formula: C22 H27 N O5
• SMILES: O1C(=C[C@@H]([C@@H]2[C@@]1(N1[C@H](CC)COC1=O)CCCC2)c1ccccc1)C(=O)OC
• Title of publication: Hetero-Diels-Alder reactions of cyclic ketone derived enamide. A new and efficient concept for the asymmetric Robinson annulation.
• Authors of publication: Gallier, Florian; Hussain, Hidayat; Martel, Arnaud; Kirschning, Andreas; Dujardin, Gilles
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3060 - 3063
• a: 9.082 ± 0.007 Å
• b: 11.525 ± 0.015 Å
• c: 10.141 ± 0.008 Å
• α: 90°
• β: 104.82 ± 0.07°
• γ: 90°
• Cell volume: 1026.1 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.216
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No