Information card for entry 2212750

Structure parameters

• Common name: rac-(3E,3aR,6aR)-3-(Hydroxymethylene)- 3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O1[C@@H]2CC=C[C@@H]2/C(=C\O)C1=O.O1[C@H]2CC=C[C@H]2/C(=C\O)C1=O
• Title of publication: <i>rac</i>-(3<i>E</i>,3a<i>R</i>,6a<i>R</i>)-3-(Hydroxymethylene)-3,3a,6,6a-tetrahydro-2<i>H</i>-cyclopenta[<i>b</i>]furan-2-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: 4
• Pages of publication: o1551 - o1553
• a: 11.9618 ± 0.0002 Å
• b: 8.5709 ± 0.0008 Å
• c: 16.127 ± 0.003 Å
• α: 90°
• β: 117.741 ± 0.007°
• γ: 90°
• Cell volume: 1463.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes