Information card for entry 7152832

Structure parameters

• Common name: S-FBPOHMe
• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: c1(c(ccc(c1)[C@@H](C(=O)OC)C)c1ccccc1)O
• Title of publication: Stereodifferentiation in the intramolecular singlet excited state quenching of hydroxybiphenyl-tryptophan dyads.
• Authors of publication: Bonancía, Paula; Vayá, Ignacio; Markovitsi, Dimitra; Gustavsson, Thomas; Jiménez, M Consuelo; Miranda, Miguel A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 1958 - 1963
• a: 8.0469 ± 0.0007 Å
• b: 20.6366 ± 0.0015 Å
• c: 32.852 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5455.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No