Information card for entry 4035174

Structure parameters

• Chemical name: (1R,3S,9S,12S)-5,7,10-trioxatricyclo[7.3.0.0^3,12^]dodecan-11-one
• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: O1C[C@@H]2[C@H]3[C@@H](C2)[C@H](OC3=O)COC1
• Title of publication: Intramolecular Photocycloaddition of 2(5 H)-Furanones to Temporarily Tethered Terminal Alkenes as a Stereoselective Source of Enantiomerically Pure Polyfunctionalyzed Cyclobutanes.
• Authors of publication: Xin, Yangchun; Rodríguez-Santiago, Luís; Sodupe, Mariona; Álvarez-Larena, Angel; Busqué, Félix; Alibés, Ramon
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3188 - 3199
• a: 8.2534 ± 0.0004 Å
• b: 8.9301 ± 0.0005 Å
• c: 11.6896 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 861.57 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction 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 all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No