Information card for entry 2235824

Structure parameters

• Common name: 40-Deoxy-40(<i>S</i>)-iodorapamycin
• Chemical name: 40-Deoxy-40(<i>S</i>)-iodorapamycin
• Formula: C51 H78 I N O12
• Calculated formula: C51 H78 I N O12
• SMILES: I[C@@H]1[C@H](OC)C[C@H](C[C@H]([C@H]2OC(=O)[C@H]3N(CCCC3)C(=O)C(=O)[C@@]3(O[C@H](C[C@H](OC)C(=CC=CC=C[C@H](C[C@H](C(=O)[C@H](OC)[C@H](O)C(=C[C@H](C(=O)C2)C)C)C)C)C)CC[C@H]3C)O)C)CC1
• Title of publication: 40-Deoxy-40(<i>S</i>)-iodorapamycin
• Authors of publication: Xie, Lijun; Zuo, Jian; Yang, Guoxin; Zheng, Congshen; Cheng, Yuanrong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2331
• a: 12.8905 ± 0.0002 Å
• b: 12.982 ± 0.0003 Å
• c: 34.6469 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5798 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes