Information card for entry 4109510

Structure parameters

• Formula: C28 H29 Cl2 N O4
• Calculated formula: C28 H29 Cl2 N O4
• SMILES: [C@@]1([C@@H](NC(=O)COC(=O)[C@H](c2cc1ccc2)C)[C@H](C)c1ccccc1)(O)c1ccccc1.C(Cl)Cl
• 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: 11.4707 ± 0.0005 Å
• b: 11.4707 ± 0.0005 Å
• c: 19.7124 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2593.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No