Information card for entry 4022308

Structure parameters

• Chemical name: (1R,4S,5S)-5-methyl-4-pivaloyloxymethyl-3-oxabicyclo[3.2.0] hept-6-en-2-one
• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: O1C(=O)[C@@H]2C=C[C@@]2([C@H]1COC(=O)C(C)(C)C)C
• Title of publication: Photochemical [2 + 2] Cycloaddition of Acetylene to Chiral 2(5H)-Furanones
• Authors of publication: Ramon Alibés; Pedro de March; Marta Figueredo; Josep Font; Xiaolin Fu; Marta Racamonde; Ángel Álvarez-Larena; Juan F. Piniella
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1283 - 1289
• a: 9.999 ± 0.003 Å
• b: 10.016 ± 0.008 Å
• c: 13.119 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No