Information card for entry 4026073

Structure parameters

• Common name: none
• Chemical name: 4-(cyclohex-2-enyl)-1,2-naphthoquinone
• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O=C1C=C(C2CCCC=C2)c2ccccc2C1=O
• 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: 7.0862 ± 0.0001 Å
• b: 21.9228 ± 0.0004 Å
• c: 8.0627 ± 0.0001 Å
• α: 90°
• β: 112.148 ± 0.001°
• γ: 90°
• Cell volume: 1160.11 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No