Information card for entry 4026085

Structure parameters

• Common name: none
• Chemical name: 13-ethylene glycol monoacetal of 1S(R), 2R(S), 5R(S), 6R(S), 7S(R)- 6-(1,3-dioxolan-2-yl)-4-phenylheptacyclo [5.5.4.1^2,5^.0^1,7^.0^8,12^.0^9,15^.0^11,14^] heptadec-3-ene-16-one
• Formula: C28 H28 O5
• Calculated formula: C28 H28 O5
• SMILES: O1CCOC21[C@@]13[C@@H]4[C@H]5C[C@H]6[C@@H]4[C@]3([C@H]([C@H]3C(=C[C@@H]1C3)c1ccccc1)C1OCCO1)C(=O)[C@H]6[C@@H]25.O1CCOC21[C@]13[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@]3([C@@H]([C@@H]3C(=C[C@H]1C3)c1ccccc1)C1OCCO1)C(=O)[C@@H]6[C@H]25
• 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: 9.6937 ± 0.0001 Å
• b: 10.0059 ± 0.0001 Å
• c: 11.7038 ± 0.0001 Å
• α: 107.168 ± 0.001°
• β: 94.725 ± 0.001°
• γ: 95.837 ± 0.001°
• Cell volume: 1071.43 ± 0.019 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: 0.0507
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No