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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 |
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The link is: https://www.crystallography.net/8101697.html
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