Information card for entry 4130768

Structure parameters

• Formula: C16 H20 O3
• Calculated formula: C16 H20 O3
• SMILES: O1[C@@H](c2ccccc2)CC(C[C@@]21OC(=O)CC2)(C)C.O1[C@H](c2ccccc2)CC(C[C@]21OC(=O)CC2)(C)C
• 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: 17.152 ± 0.008 Å
• b: 5.834 ± 0.003 Å
• c: 13.48 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No