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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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179595 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59. |
4505956.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505956.cif |
| 57421 | 2012-05-18 | cif/ Adding structures of 4505956 via cif-deposit CGI script. |
4505956.cif |
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Users of the data should acknowledge the original authors of the
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