Information card for entry 4130770

Structure parameters

• Formula: C10 H14 O4
• Calculated formula: C10 H14 O4
• SMILES: O1C(=O)CC[C@]21O[C@H]1[C@H](OCCC1)C2.O1C(=O)CC[C@@]21O[C@@H]1[C@@H](OCCC1)C2
• Title of publication: Catalytic Carbonylative Spirolactonization of Hydroxycyclopropanols.
• Authors of publication: Davis, Dexter C.; Walker, Katherine L.; Hu, Chunhua; Zare, Richard N.; Waymouth, Robert M.; Dai, Mingji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 33
• Pages of publication: 10693 - 10699
• a: 5.9569 ± 0.0003 Å
• b: 10.5931 ± 0.0005 Å
• c: 15.0785 ± 0.0007 Å
• α: 90°
• β: 91.0247 ± 0.0006°
• γ: 90°
• Cell volume: 951.33 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No