Information card for entry 4025795

Structure parameters

• Formula: C27 H25 N O6
• Calculated formula: C27 H25 N O6
• SMILES: C1([C@H]([C@H]2C(=CC[C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)C1)c1ccccc1)(C(=O)OC)C(=O)OC
• Title of publication: Platinum(II) Chloride-Catalyzed Stereoselective Domino Enyne Isomerization/Diels-Alder Reaction
• Authors of publication: Mathias Schelwies; Andreas Farwick; Frank Rominger; Günter Helmchen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7917 - 7919
• a: 15.523 ± 0.003 Å
• b: 7.8698 ± 0.0014 Å
• c: 19.165 ± 0.004 Å
• α: 90°
• β: 90.82 ± 0.005°
• γ: 90°
• Cell volume: 2341 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• 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: 0.1
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No