Information card for entry 4026084

Structure parameters

• Common name: none
• Chemical name: 1S(R), 8S(R), 9R(S), 12R(S), 13R(S)- 13-(1,3-dioxalan-2-yl)-11-phenyl-17-oxaheptacyclo [6.5.4.1^9,12^.0^1,8^.0^2,7^.0^3,15^.0^6,16^] octadec-10-ene-14-one
• Formula: C26 H26 O4
• Calculated formula: C26 H26 O4
• SMILES: O1[C@@]23[C@H]4C=C(c5ccccc5)[C@@H]([C@@H](C5OCCO5)[C@]53[C@H]3[C@@H]2[C@@H]2CC[C@H]3[C@@H]([C@H]12)C5=O)C4.O1[C@]23[C@@H]4C=C(c5ccccc5)[C@H]([C@H](C5OCCO5)[C@@]53[C@@H]3[C@H]2[C@H]2CC[C@@H]3[C@H]([C@@H]12)C5=O)C4
• 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: 10.1847 ± 0.0002 Å
• b: 14.1437 ± 0.0002 Å
• c: 14.6416 ± 0.0002 Å
• α: 90.026 ± 0.001°
• β: 110.101 ± 0.001°
• γ: 91.882 ± 0.001°
• Cell volume: 1979.42 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No