Information card for entry 4028433

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: [C@H]12C=C[C@@H]3OC(O[C@@H]3[C@@]31CCCC(=O)[C@]23C)(C)C
• Title of publication: Intramolecular Cycloaddition Reactions of cis-1,2-Dihydrocatechol Derivatives Incorporating C3-Tethered Diazoketones, Nitrile Oxides, and Azides: Stereocontrolled Routes to Enantiomerically Pure Spiro[5.5]undecanes and Related Systems
• Authors of publication: Tristan A. Reekie; Martin G. Banwell; Anthony C. Willis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7100 - 7111
• a: 9.0559 ± 0.0003 Å
• b: 6.2328 ± 0.0001 Å
• c: 12.1773 ± 0.0003 Å
• α: 90°
• β: 103.658 ± 0.0015°
• γ: 90°
• Cell volume: 667.9 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0326
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No