Information card for entry 4026079

Structure parameters

• Common name: none
• Chemical name: 14-phenyl-3,13-dioxanonacyclo [9.4.2.1^2,5^.1^7,10^.0^2,10^.0^4,8^.0^12,15^.0^14,17^.0^18,19^] nonadec-9-one
• Formula: C23 H20 O3
• Calculated formula: C23 H20 O3
• SMILES: O=C1[C@@]23[C@@H]4[C@H]5C[C@@H]6[C@@H](O[C@]3([C@H]46)[C@H]3[C@H]4[C@@H]6O[C@@]4(c4ccccc4)[C@@H]([C@H]26)C3)[C@@H]15.O=C1[C@]23[C@H]4[C@@H]5C[C@H]6[C@H](O[C@@]3([C@@H]46)[C@@H]3[C@@H]4[C@H]6O[C@]4(c4ccccc4)[C@H]([C@@H]26)C3)[C@H]15
• 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: 22.99 ± 0.0005 Å
• b: 11.5589 ± 0.0003 Å
• c: 6.2791 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1668.6 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No