Information card for entry 1548716

Structure parameters

• Formula: C18 H18 O
• Calculated formula: C18 H18 O
• SMILES: O=C1[C@H](CCC[C@H]1c1ccccc1)c1ccccc1
• Title of publication: A Synergistic Combinatorial and Chiroptical Study of Peptide Catalysts for Asymmetric Baeyer-Villiger Oxidation
• Authors of publication: Michael W. Giuliano; Chung-Yon Lin; David K. Romney; Scott J. Miller; Eric V. Anslyn
• Journal of publication: Advanced Synthesis & Catalysis
• Year of publication: 2015
• Journal volume: 357
• Pages of publication: 2301 - 2309
• a: 18.2502 ± 0.0013 Å
• b: 5.8703 ± 0.0001 Å
• c: 25.807 ± 0.003 Å
• α: 90°
• β: 100.988 ± 0.008°
• γ: 90°
• Cell volume: 2714.1 ± 0.4 ų
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No