Information card for entry 2008965

Structure parameters

• Chemical name: (±)-(3'aα,3'bβ,6'aβ,7'aα)-octahydro-5,5-dimethyl-spiro[1,3-dioxane- 2,5'(2'H)pentaleno[2,1-b]furan]-2'-one
• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: O1C2(OCC(C)(C1)C)C[C@@H]1[C@@H]3[C@@H](OC(=O)C3)C[C@@H]1C2.O1C2(OCC(C)(C1)C)C[C@H]1[C@H]3[C@H](OC(=O)C3)C[C@H]1C2
• Title of publication: (±)-(3'aα,3'bα,6'aα,7'aα)- and (±)-(3'aα,3'bβ,6'aβ,7'aα)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-5,5-dimethylspiro[1,3-dioxane-2,5'-pentaleno[2,1-<i>b</i>]furan]-2'-one
• Authors of publication: Bats, Jan W.; Öhlinger, Stefan H.; Mulzer, Johann
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: IUC9900111
• a: 6.6228 ± 0.0015 Å
• b: 21.651 ± 0.003 Å
• c: 9.5738 ± 0.0012 Å
• α: 90°
• β: 100.106 ± 0.014°
• γ: 90°
• Cell volume: 1351.5 ± 0.4 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No