Information card for entry 4127472

Structure parameters

• Chemical name: (8S,8aS)-8a-hydroxy-8-methyl-2,5,6,7,8,8a-hexahydroazulen-4(1H)-one
• Formula: C11 H16 O2
• Calculated formula: C11 H16 O2
• SMILES: O=C1C2=CCC[C@@]2([C@H](CCC1)C)O
• Title of publication: Catalytic Enantioselective Transannular Morita-Baylis-Hillman Reaction.
• Authors of publication: Mato, Raquel; Manzano, Rubén; Reyes, Efraim; Carrillo, Luisa; Uria, Uxue; Vicario, Jose L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9495 - 9499
• a: 7.12324 ± 0.00007 Å
• b: 8.00568 ± 0.00007 Å
• c: 17.09534 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 974.885 ± 0.015 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0285
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No