Information card for entry 4505956

Structure parameters

• Common name: N-iodoacetatylamphotercin B
• Formula: C61 H100 I N O22
• Calculated formula: C61 H100 I N O22
• SMILES: C1CCCO1.C(C(=O)N[C@H]1[C@@H]([C@@H](C)O[C@H]([C@H]1O)O[C@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H]([C@H]([C@H]([C@H](C)OC(=O)C[C@@H](C[C@@H](CC[C@H]([C@@H](C[C@@H](C[C@@]2(C[C@@H]([C@H]([C@H](C1)O2)C(=O)O)O)O)O)O)O)O)O)C)O)C)O)I.C1CCCO1.C1CCCO1.O
• Title of publication: Controlled Crystallization, Structure, and Molecular Properties of Iodoacetylamphotericin B
• Authors of publication: Jarzembska, Katarzyna N.; Kamiński, Daniel; Hoser, Anna A.; Malińska, Maura; Senczyna, Bogusław; Woźniak, Krzysztof; Gagoś, Mariusz
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2336
• a: 18.4785 ± 0.0009 Å
• b: 8.6316 ± 0.0004 Å
• c: 20.99 ± 0.001 Å
• α: 90°
• β: 105.892 ± 0.002°
• γ: 90°
• Cell volume: 3219.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No