Information card for entry 4127471

Structure parameters

• Chemical name: (R,Z)-7-methylcyclodec-2-ene-1,6-dione
• Formula: C11 H16 O2
• Calculated formula: C11 H16 O2
• SMILES: O=C1CCC=CC(=O)CCC[C@H]1C
• 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: 5.36038 ± 0.0001 Å
• b: 7.31242 ± 0.0001 Å
• c: 12.53807 ± 0.00018 Å
• α: 90°
• β: 90.2082 ± 0.0015°
• γ: 90°
• Cell volume: 491.456 ± 0.013 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0312
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No