Information card for entry 4109509

Structure parameters

• Common name: 2006sa04si04
• Formula: C27 H27 N O4
• Calculated formula: C27 H27 N O4
• SMILES: O=C1N[C@H]([C@@](O)(c2cccc(c2)[C@@H](C(=O)OC1)C)c1ccccc1)[C@H](c1ccccc1)C
• 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: 12.3969 ± 0.0005 Å
• b: 5.3641 ± 0.0002 Å
• c: 16.9165 ± 0.0007 Å
• α: 90°
• β: 103.524 ± 0.002°
• γ: 90°
• Cell volume: 1093.73 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No