Information card for entry 7152744

Structure parameters

• Formula: C15 H15 N O8 S
• Calculated formula: C15 H15 N O8 S
• SMILES: S(=O)(=O)(O[C@H]1C=CC(=O)[C@@](O)([C@H]1O)CC=C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(O[C@@H]1C=CC(=O)[C@](O)([C@@H]1O)CC=C)c1ccc(N(=O)=O)cc1
• 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: 11.1742 ± 0.0003 Å
• b: 12.7465 ± 0.0003 Å
• c: 12.9261 ± 0.0003 Å
• α: 77.034 ± 0.001°
• β: 65.985 ± 0.001°
• γ: 82.498 ± 0.001°
• Cell volume: 1637.25 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No