Information card for entry 2240095

Structure parameters

• Chemical name: 1,7-Diallylpentacyclo[5.4.0.0^2,6^. 0^3,10^.0^5,9^]undecane-8,11-dione
• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: O=C1[C@@]2([C@@H]3[C@@H]4[C@H]1[C@@H]1C(=O)[C@]2([C@H]3[C@@H]1C4)CC=C)CC=C
• Title of publication: Crystal structures of 3,6-diallyltetracyclo[6.3.0.0^4,11^.0^5,9^]undeca-2,7-dione and 1,7-diallylpentacyclo[5.4.0.0^2,6^. 0^3,10^.0^5,9^]undecane-8,11-dione: allylated caged compounds
• Authors of publication: Kotha, Sambasivarao; Seema, Vital; Deodhar, Deepak; Shaikh, Mobin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 410 - 414
• a: 8.7041 ± 0.0005 Å
• b: 18.3992 ± 0.0009 Å
• c: 9.0906 ± 0.0006 Å
• α: 90°
• β: 113.043 ± 0.007°
• γ: 90°
• Cell volume: 1339.69 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes