Information card for entry 1502257

Structure parameters

• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: O[C@H]1[C@H](C)C(=O)O[C@@H](c2ccccc2)[C@@H]1C
• Title of publication: Asymmetric synthesis of chiral δ-lactones containing multiple contiguous stereocenters.
• Authors of publication: Peed, Jennifer; Domínguez, Ignacio Periñán; Davies, Iwan R.; Cheeseman, Matt; Taylor, James E.; Kociok-Köhn, Gabriele; Bull, Steven D.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3592 - 3595
• a: 7.8508 ± 0.0003 Å
• b: 6.932 ± 0.0003 Å
• c: 10.6342 ± 0.0004 Å
• α: 90°
• β: 90.905 ± 0.003°
• γ: 90°
• Cell volume: 578.66 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No