Information card for entry 4026078

Structure parameters

• Common name: none
• Chemical name: 15-phenyl-3,14-dioxanonacyclo [10.4.2.1^2,5^.1^8,11^.0^2,11^.0^4,9^.0^13,16^.0^15,18^.0^19,20^] icosa-10-one
• Formula: C24 H22 O3
• Calculated formula: C24 H22 O3
• SMILES: O1[C@]23[C@]4([C@H]5[C@@H]6O[C@]7(c8ccccc8)[C@H]5C[C@H]2[C@H]67)[C@H]2[C@@H]5CC[C@@H]([C@H]1[C@@H]5C4=O)[C@@H]32.O1[C@@]23[C@@]4([C@@H]5[C@H]6O[C@@]7(c8ccccc8)[C@@H]5C[C@@H]2[C@@H]67)[C@@H]2[C@H]5CC[C@H]([C@@H]1[C@H]5C4=O)[C@H]32
• 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: 6.4585 ± 0.0001 Å
• b: 9.7432 ± 0.0002 Å
• c: 14.0722 ± 0.0003 Å
• α: 90°
• β: 97.442 ± 0.001°
• γ: 90°
• Cell volume: 878.05 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No