Information card for entry 7101989

Structure parameters

• Formula: C14 H16 O3
• Calculated formula: C14 H16 O3
• SMILES: [C@@]1(C(=O)C=C(c2ccccc2)O1)(C)[C@@H](CC)O
• Title of publication: A catalytic asymmetric protocol for the enantioselective synthesis of 3(2H)-furanones.
• Authors of publication: Marson, Charles M; Edaan, Esra; Morrell, James M; Coles, Simon J; Hursthouse, Michael B; Davies, David T
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 24
• Pages of publication: 2494 - 2496
• a: 6.2521 ± 0.0003 Å
• b: 9.3237 ± 0.0017 Å
• c: 20.809 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No