Information card for entry 4109504

Structure parameters

• Common name: 2004uv08sd01
• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: O1[C@H]2CC[C@@H]1[C@@](c1cc([C@@H](C(=O)NC2)C)ccc1)(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: 8.5224 ± 0.0002 Å
• b: 8.8972 ± 0.0002 Å
• c: 22.2197 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1684.82 ± 0.07 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No