Information card for entry 4116261

Structure parameters

• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: O([C@@]12C[C@]1(OC(=O)C)CCCCCC2)C(=O)C
• Title of publication: Preparation of Cyclopropanediol: Novel [2 + 1] Cycloaddition Reaction of Bis(iodozincio)methane with 1,2-Diketones
• Authors of publication: Katsumi Ukai; Koichiro Oshima; Seijiro Matsubara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 12047 - 12048
• a: 12.965 ± 0.001 Å
• b: 17.957 ± 0.002 Å
• c: 5.619 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1308.2 ± 0.3 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No