Information card for entry 4109443

Structure parameters

• Formula: C25 H24 Cl N3 O11
• Calculated formula: C25 H24 Cl N3 O11
• SMILES: ClC1=C2C(=CN([C@@]3(OCCC3)[C@@H]2OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C)C(=O)[C@](OC(=O)CCC)(C1=O)C.ClC1=C2C(=CN([C@]3(OCCC3)[C@H]2OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C)C(=O)[C@@](OC(=O)CCC)(C1=O)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: 12.0794 ± 0.001 Å
• b: 14.4737 ± 0.0012 Å
• c: 15.115 ± 0.0013 Å
• α: 90°
• β: 94.749 ± 0.002°
• γ: 90°
• Cell volume: 2633.5 ± 0.4 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: 0.1119
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No