Information card for entry 2013486

Structure parameters

• Chemical name: (2R,2''S,3'bS,4'aR,7'bS,8'aR)-perhydrodispiro[furan-2,3'- dicyclopenta[a,e]pentalene-7',2''-furan]-5,5''-dione
• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: O=C1O[C@]2(CC1)[C@H]1[C@@H](CC2)C[C@@H]2[C@H]1C[C@H]1[C@@H]2[C@]2(CC1)OC(=O)CC2.O=C1O[C@@]2(CC1)[C@@H]1[C@H](CC2)C[C@H]2[C@@H]1C[C@@H]1[C@H]2[C@@]2(CC1)OC(=O)CC2
• 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: 7.085 ± 0.003 Å
• b: 12.064 ± 0.005 Å
• c: 19.583 ± 0.005 Å
• α: 90°
• β: 91.54 ± 0.03°
• γ: 90°
• Cell volume: 1673.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1159
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes