Information card for entry 1506213

Structure parameters

• Formula: C20 H27 N O6
• Calculated formula: C20 H27 N O6
• SMILES: O[C@@H]1[C@@H]2[C@@H]([C@H](CN(c3cc(OC)ccc3)[C@H]1C(=O)OC)C(=O)OC)CCC2.O[C@H]1[C@H]2[C@H]([C@@H](CN(c3cc(OC)ccc3)[C@@H]1C(=O)OC)C(=O)OC)CCC2
• Title of publication: Synthetic studies on the MARDi cascade: stereoselective synthesis of heterocyclic seven-membered rings.
• Authors of publication: Coquerel, Yoann; Bensa, David; Doutheau, Alain; Rodriguez, Jean
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4819 - 4822
• a: 17.5139 ± 0.0009 Å
• b: 5.3838 ± 0.0004 Å
• c: 23.798 ± 0.002 Å
• α: 90°
• β: 121.842 ± 0.002°
• γ: 90°
• Cell volume: 1906.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1157
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No