Information card for entry 2208248

Structure parameters

• Chemical name: 6,6-(3,6-diprop-2-enylpentacyclo[6.2.1.0^2,7^.0^4,10^.0^5,9^]undecane- 3,6-diyldioxy)pentacyclo[6.2.1.0^2,7^.0^4,10^.0^5,9^]undecan-3-one
• Formula: C28 H30 O3
• Calculated formula: C28 H30 O3
• SMILES: C=CC[C@]12O[C@@]3(O[C@@]4([C@@H]5[C@H]1[C@@H]1[C@@H]6[C@H]2[C@H]4[C@@H]6[C@H]5C1)CC=C)[C@H]1[C@@H]2[C@@H]4C[C@H]1[C@@H]1[C@H]3[C@H](C2=O)[C@H]41.C=CC[C@@]12O[C@]3(O[C@]4([C@H]5[C@@H]1[C@H]1[C@H]6[C@@H]2[C@@H]4[C@H]6[C@@H]5C1)CC=C)[C@@H]1[C@H]2[C@H]4C[C@@H]1[C@H]1[C@@H]3[C@@H](C2=O)[C@@H]41
• Title of publication: A pentacycloundecane dimer
• Authors of publication: Kruger, Hendrik G.; Rademeyer, Melanie; Ramdhani, Reshika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o966 - o968
• a: 6.1843 ± 0.0017 Å
• b: 10.963 ± 0.003 Å
• c: 15.572 ± 0.004 Å
• α: 86.327 ± 0.005°
• β: 83.046 ± 0.005°
• γ: 80.221 ± 0.005°
• Cell volume: 1031.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes