Information card for entry 4026072

Structure parameters

• Common name: none
• Chemical name: exo-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: O1c2ccccc2C(=O)[C@]2(C#N)[C@H]1[C@@H]1CC[C@H]2C=C1.O1c2ccccc2C(=O)[C@@]2(C#N)[C@@H]1[C@H]1CC[C@@H]2C=C1
• 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: 6.708 ± 0.0001 Å
• b: 7.8652 ± 0.0001 Å
• c: 12.7175 ± 0.0002 Å
• α: 89.491 ± 0.001°
• β: 81.199 ± 0.001°
• γ: 66.46°
• Cell volume: 606.881 ± 0.015 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: 0.0519
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.695
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No