Information card for entry 7152743

Structure parameters

• Formula: C9 H11 Cl O3
• Calculated formula: C9 H11 Cl O3
• SMILES: Cl[C@@H]1[C@@H](O)[C@@](O)(CC=C)C(=O)C=C1.Cl[C@H]1[C@H](O)[C@](O)(CC=C)C(=O)C=C1
• 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: 7.5774 ± 0.0018 Å
• b: 7.5917 ± 0.0014 Å
• c: 16.577 ± 0.004 Å
• α: 77.041 ± 0.013°
• β: 88.566 ± 0.019°
• γ: 85.931 ± 0.013°
• Cell volume: 926.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.193
• Residual factor for significantly intense reflections: 0.1434
• Weighted residual factors for significantly intense reflections: 0.356
• Weighted residual factors for all reflections included in the refinement: 0.3872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No