Information card for entry 4109514

Structure parameters

• Formula: C27 H27 N O4
• Calculated formula: C27 H27 N O4
• SMILES: [C@@H]1(C)C(=O)OCC(=O)NC[C@](C)(c2ccccc2)[C@@](O)(c2ccccc2)c2cc1ccc2
• 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: 9.1634 ± 0.0005 Å
• b: 10.9182 ± 0.0006 Å
• c: 11.5433 ± 0.0006 Å
• α: 90°
• β: 112.823 ± 0.002°
• γ: 90°
• Cell volume: 1064.46 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No