Information card for entry 4109440

Structure parameters

• Formula: C18 H22 Cl N O6
• Calculated formula: C18 H22 Cl N O6
• SMILES: ClC1=C2[C@@H](O)[C@@]3(OCCC3)N(C=C2C(=O)[C@](OC(=O)CCC)(C1=O)C)C.ClC1=C2[C@H](O)[C@]3(OCCC3)N(C=C2C(=O)[C@@](OC(=O)CCC)(C1=O)C)C
• Title of publication: Total Synthesis, Assignment of Absolute Stereochemistry, and Structural Revision of Chlorofusin
• Authors of publication: Wen-Jian Qian; Wan-Guo Wei; Yong-Xia Zhang; Zhu-Jun Yao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6400 - 6401
• a: 13.3212 ± 0.0012 Å
• b: 7.5076 ± 0.0007 Å
• c: 18.8449 ± 0.0017 Å
• α: 90°
• β: 101.878 ± 0.002°
• γ: 90°
• Cell volume: 1844.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No