Information card for entry 7152741

Structure parameters

• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: O1[C@@]2([C@H](O)[C@H](O)[C@H]1CC2=O)CC=C.O1[C@]2([C@@H](O)[C@@H](O)[C@@H]1CC2=O)CC=C
• Title of publication: A furan Diels-Alder cycloaddition approach to scyphostatin analogues.
• Authors of publication: Fraser, Calum J.; Howell, Gareth P.; Harrity, Joseph P. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 45
• Pages of publication: 9058 - 9066
• a: 6.4701 ± 0.0006 Å
• b: 10.1349 ± 0.001 Å
• c: 14.1595 ± 0.0013 Å
• α: 93.806 ± 0.006°
• β: 91.027 ± 0.006°
• γ: 105.958 ± 0.006°
• Cell volume: 890.11 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No