Information card for entry 4027111

Structure parameters

• Formula: C41 H69 Cl N2 O8
• Calculated formula: C41 H67 Cl N2 O8
• SMILES: C1[C@H]([C@@H]([C@]2([C@@H]3CC[C@H]4C(=CC(=O)[C@@]5([C@@]4(CC[C@@]([C@H]5C(=O)O)([C@H](C)C(C)C)C)C)C)[C@@]13COC2)C)OC[C@@](C(C)C)(C)[NH2+]C)OC(=O)C.C(#N)C.[Cl-].O
• Title of publication: Synthesis of Antifungal Glucan Synthase Inhibitors from Enfumafungin
• Authors of publication: Yong-Li Zhong; Donald R. Gauthier; Yao-Jun Shi; Mark McLaughlin; John Y. L. Chung; Philippe Dagneau; Benjamin Marcune; Shane W. Krska; Richard G. Ball; Robert A. Reamer; Nobuyoshi Yasuda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3297 - 3310
• a: 16.1486 ± 0.0007 Å
• b: 6.845 ± 0.0003 Å
• c: 18.5516 ± 0.0008 Å
• α: 90°
• β: 94.31 ± 0.001°
• γ: 90°
• Cell volume: 2044.84 ± 0.15 ų
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No