Information card for entry 4026087

Structure parameters

• Common name: photoepoxide
• Chemical name: 13-Ethylene glycol monoacetal of 1S(R),2S(R),3S(R),5S(R),6R(S),7S(R)-7- (1,3-dioxolan-2-yl)-5-phenyl-4-oxaoctacyclo[6.5.4.1^2,6^.0^1,8^.0^3,5^ .0^9,13^.0^10,16^.0^12,15^]octadecane-14,17-dione
• Formula: C28 H28 O6
• Calculated formula: C28 H28 O6
• SMILES: O1C2(OCC1)[C@@]13[C@@H]4[C@H]5O[C@@]5(c5ccccc5)[C@@H](C4)[C@H](C4OCCO4)[C@@]41[C@@H]1[C@H]3[C@H]3C[C@@H]1[C@@H](C4=O)[C@@H]23.O1C2(OCC1)[C@]13[C@H]4[C@@H]5O[C@]5(c5ccccc5)[C@H](C4)[C@@H](C4OCCO4)[C@]41[C@H]1[C@@H]3[C@@H]3C[C@H]1[C@H](C4=O)[C@H]23
• Title of publication: Double-Tandem [4π+2π].[2π+2π].[4π+2π].[2π+2π] Synthetic Sequence with Photoprotolytic Oxametathesis and Photoepoxidation in the Chromone Series
• Authors of publication: Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1319 - 1332
• a: 9.8233 ± 0.0003 Å
• b: 9.8589 ± 0.0003 Å
• c: 12.1276 ± 0.0003 Å
• α: 85.89 ± 0.002°
• β: 86.645 ± 0.001°
• γ: 70.544 ± 0.001°
• Cell volume: 1103.85 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.483
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No