Information card for entry 4108317

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 of Chlorofusin, Its Seven Chromophore Diastereomers, and Key Partial Structures
• Authors of publication: Ryan C. Clark; Sang Yeul Lee; Dale L. Boger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12355 - 12369
• a: 7.9229 ± 0.0016 Å
• b: 20.997 ± 0.004 Å
• c: 25.787 ± 0.005 Å
• α: 90°
• β: 96.12 ± 0.03°
• γ: 90°
• Cell volume: 4265.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No