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Information card for entry 8101697
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| Coordinates | 8101697.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | cyclo(2-hydroxy-i-valeryl-isoleucyl-2-hydroxy-i-valeryl-alanyl-threonyl) dihydrate |
|---|---|
| Formula | C23 H43 N3 O10 |
| Calculated formula | C23 H43 N3 O10 |
| SMILES | O=C1N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H]1C(C)C)[C@H](O)C)C)C(C)C)[C@H](CC)C.O.O |
| Title of publication | Crystal structure of cyclo(2-hydroxy-i-valeryl-isoleucyl-2-hydroxy- i-valeryl-alanyl-threonyl) dihydrate, C~23~H~39~N~3~O~8~ · 2H~2~O |
| Authors of publication | A. Jegorov; V. Havlícek; M. Husák; B. Kratochvíl; I. Císarová; J. Satke; M. Zabka |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 113 - 115 |
| a | 7.914 ± 0.0001 Å |
| b | 16.509 ± 0.0003 Å |
| c | 10.522 ± 0.0002 Å |
| α | 90° |
| β | 92.484 ± 0.0012° |
| γ | 90° |
| Cell volume | 1373.43 ± 0.04 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for all reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0279 |
| Weighted residual factors for all reflections included in the refinement | 0.0279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1408 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101697.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101697.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8101697.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101697.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101697.cif |
| 12436 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101697 via cif-deposit CGI script. |
8101697.cif |
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