Information card for entry 4026074

Structure parameters

• Common name: none
• Chemical name: 15-cyano-13-oxahexacyclo[6.4.4.0.0^2,7^.0^3,14^.0^6,15^] hexadec-9,11-diene-16-one
• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O=C1[C@@]23C=CC=C[C@@]43O[C@H]3[C@H]5[C@@H]4[C@@H]2[C@H](CC5)[C@@]13C#N.O=C1[C@]23C=CC=C[C@]43O[C@@H]3[C@@H]5[C@H]4[C@H]2[C@@H](CC5)[C@]13C#N
• 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: 8.0937 ± 0.0001 Å
• b: 7.2758 ± 0.0001 Å
• c: 19.9413 ± 0.0003 Å
• α: 90°
• β: 93.851 ± 0.001°
• γ: 90°
• Cell volume: 1171.65 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No