Information card for entry 4108318

Structure parameters

• Formula: C21 H28 Cl N O6
• Calculated formula: C21 H28 Cl N O6
• SMILES: ClC1=C2C(=CN([C@@]3(OCCC3)[C@H]2O)CCCC)C(=O)[C@](OC(=O)CCC)(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: 19.611 ± 0.003 Å
• b: 19.611 ± 0.003 Å
• c: 10.628 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3539.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.2463
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No