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Information card for entry 2235824
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| Coordinates | 2235824.cif |
|---|---|
| Structure factors | 2235824.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235824.cif 2235824.hkl |
| 181280 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/58. |
2235824.cif 2235824.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235824.cif 2235824.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235824.cif 2235824.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235824.cif 2235824.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235824.cif 2235824.hkl |
| 65869 | 2012-09-06 | cif/ Adding structures of 2235824 via cif-deposit CGI script. |
2235824.cif |
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Users of the data should acknowledge the original authors of the
structural data.