Information card for entry 4026071

Structure parameters

• Common name: none
• Chemical name: endo-4,5-Benzo-7-cyano-3-oxatricyclo[6.2.2.0^2,7^] dodec-9-ene-6-one
• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O1[C@H]2[C@@H]3CC[C@@H](C=C3)[C@@]2(C#N)C(=O)c2ccccc12.O1[C@@H]2[C@H]3CC[C@H](C=C3)[C@]2(C#N)C(=O)c2ccccc12
• 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: 6.6696 ± 0.0001 Å
• b: 7.6973 ± 0.0002 Å
• c: 12.7164 ± 0.0003 Å
• α: 88.744 ± 0.001°
• β: 81.722 ± 0.001°
• γ: 65.235 ± 0.001°
• Cell volume: 586.08 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No