Information card for entry 4026081

Structure parameters

• Common name: none
• Chemical name: 1S(R), 8S(R), 9R(S), 10S(R), 13R(S)- 17-oxo-11-phenyl-14-oxaoctacyclo [6.5.4.1^10,13^.0^1,8^.0^2,7^.0^9,11^.0^3,15^.0^6,16^] octadec-9-carboxaldehyde
• Formula: C24 H22 O3
• Calculated formula: C24 H22 O3
• SMILES: O1[C@H]2[C@@H]3[C@@H]4CC[C@H]2[C@H]2[C@@H]4[C@@]4([C@@]5([C@@]6(c7ccccc7)[C@@H]5C[C@@H]([C@]124)C6)C=O)C3=O.O1[C@@H]2[C@H]3[C@H]4CC[C@@H]2[C@@H]2[C@H]4[C@]4([C@]5([C@]6(c7ccccc7)[C@H]5C[C@H]([C@@]124)C6)C=O)C3=O
• 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: 25.0613 ± 0.0005 Å
• b: 9.961 ± 0.0002 Å
• c: 14.47 ± 0.0003 Å
• α: 90°
• β: 105.296 ± 0.001°
• γ: 90°
• Cell volume: 3484.27 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No