Information card for entry 4109775

Structure parameters

• Formula: C22 H22 Cl N O6
• Calculated formula: C22 H22 Cl N O6
• SMILES: ClC1=C2C(=CN([C@]3(OCCC3)[C@@H]2O)Cc2ccccc2)C(=O)[C@@](OC(=O)C)(C1=O)C.ClC1=C2C(=CN([C@@]3(OCCC3)[C@H]2O)Cc2ccccc2)C(=O)[C@](OC(=O)C)(C1=O)C
• Title of publication: Total Synthesis, Stereochemical Reassignment, and Absolute Configuration of Chlorofusin
• Authors of publication: Sang Yeul Lee; Ryan C. Clark; Dale L. Boger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9860 - 9861
• a: 7.5319 ± 0.0015 Å
• b: 11.179 ± 0.002 Å
• c: 12.639 ± 0.003 Å
• α: 99.22 ± 0.03°
• β: 94.76 ± 0.03°
• γ: 93.14 ± 0.03°
• Cell volume: 1044.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0883
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No