Information card for entry 4109505

Structure parameters

• Common name: 2004uv09sd02
• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: O1[C@@H]2CC[C@H]1CNC(=O)[C@@H](C)c1cc(ccc1)[C@@]2(O)c1ccccc1
• Title of publication: Triplet Reactivity and Regio-/Stereoselectivity in the Macrocyclization of Diastereomeric Ketoprofen-Quencher Conjugates via Remote Hydrogen Abstractions
• Authors of publication: Sergio Abad; Francisco Boscá; Luis R. Domingo; Salvador Gil; Uwe Pischel; Miguel A. Miranda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7407 - 7420
• a: 8.207 ± 0.002 Å
• b: 27.329 ± 0.007 Å
• c: 15.559 ± 0.002 Å
• α: 90°
• β: 104.792 ± 0.01°
• γ: 90°
• Cell volume: 3374.1 ± 1.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0673
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No