Information card for entry 4026077

Structure parameters

• Common name: none
• Chemical name: 9-cyano-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: C25 H21 N O3
• Calculated formula: C25 H21 N O3
• SMILES: O1[C@@]23[C@]4(C(=O)[C@]5(C#N)[C@H]6CC[C@H]([C@@H]2[C@@H]46)[C@H]15)[C@H]1[C@@H]2O[C@@]4(c5ccccc5)[C@@H]2[C@@H]3C[C@@H]14
• 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: 8.9161 ± 0.0002 Å
• b: 10.5248 ± 0.0002 Å
• c: 19.5057 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1830.42 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No