Information card for entry 2213375

Structure parameters

• Common name: (2aRS,3RS,4aSR,6aRS,6bSR)-3-Hydroxy-2a,3,4a,6,6a,6b-hexahydro-1,4- dioxacyclopenta[cd]pentalen-2(5H)-one
• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• SMILES: O1[C@@H]2[C@H]3[C@H](O[C@@H]([C@H]3C1=O)O)CC2.O1[C@H]2[C@@H]3[C@@H](O[C@H]([C@@H]3C1=O)O)CC2
• Title of publication: (2a<i>RS</i>,3<i>RS</i>,4a<i>SR</i>,6a<i>RS</i>,6b<i>SR</i>)-3-Hydroxy-2a,3,4a,6,6a,6b-hexahydro-1,4-dioxacyclopenta[cd]pentalen-2(5<i>H</i>)-one
• Authors of publication: Christian Peifer; Schollmeyer, Dieter; Melanie Tschertsche; Stefan Laufer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2249 - o2251
• a: 9.7712 ± 0.0006 Å
• b: 10.0443 ± 0.0003 Å
• c: 8.1779 ± 0.0005 Å
• α: 90°
• β: 112.568 ± 0.003°
• γ: 90°
• Cell volume: 741.16 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes