Information card for entry 4109507

Structure parameters

• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: c1ccccc1[C@@]1([C@H]2O[C@H](CC2)CNC(=O)[C@H](c2cccc1c2)C)O
• 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: 7.572 ± 0.005 Å
• b: 10.001 ± 0.005 Å
• c: 11.441 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.246 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 849.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No