Information card for entry 2013487

Structure parameters

• Chemical name: (3aR,3bR,4aR,4bS,5aS,8aR,8bR,9aR,9bS,10aS)- perhydrodipentaleno[2,1-a:2',1'-e]pentalene-1,6-dione
• Formula: C20 H26 O2
• Calculated formula: C20 H26 O2
• SMILES: O=C1CC[C@H]2[C@@H]1C[C@@H]1[C@H]2C[C@@H]2[C@H]1C[C@@H]1[C@H]2C[C@H]2[C@@H]1CCC2=O.O=C1CC[C@@H]2[C@H]1C[C@H]1[C@@H]2C[C@H]2[C@@H]1C[C@H]1[C@@H]2C[C@@H]2[C@H]1CCC2=O
• Title of publication: Precursors to dodecahedrane
• Authors of publication: Lakshminarasimhan Damodharan; Vasantha Pattabhi; Rallapalli Sivakumar; Sambasivarao Kotha
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o373 - o375
• a: 9.415 ± 0.008 Å
• b: 10.739 ± 0.002 Å
• c: 15.332 ± 0.003 Å
• α: 90°
• β: 92.58 ± 0.04°
• γ: 90°
• Cell volume: 1548.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes