Information card for entry 4108642

Structure parameters

• Formula: C20 H26 Cl2 N2 O6
• Calculated formula: C20 H26 Cl2 N2 O6
• SMILES: O=C(OCCN1C(=O)[C@@]2(CCC1)CC(=O)O[C@H]2[C@H](O)C)c1ccc(N)cc1.ClCCl
• Title of publication: A Concise Asymmetric Total Synthesis of Aspidophytine
• Authors of publication: K. C. Nicolaou; Stephen M. Dalby; Utpal Majumder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14942 - 14943
• a: 7.5475 ± 0.0015 Å
• b: 18.249 ± 0.004 Å
• c: 8.2324 ± 0.0016 Å
• α: 90°
• β: 102.21 ± 0.03°
• γ: 90°
• Cell volume: 1108.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No