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Information card for entry 4505956
Preview
Coordinates | 4505956.cif |
---|---|
Original paper (by DOI) | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4505956.html
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Users of the data should acknowledge the original authors of the
structural data.