Information card for entry 8101697

Structure parameters

• 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 ų
• 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