Information card for entry 2009202

Structure parameters

• Common name: C-Ile
• Chemical name: Cytosinyl-L-isoleucine dipeptide
• Formula: C52 H99 N16 O25.5
• Calculated formula: C53 H99 N16 O24.5
• SMILES: N1(C(=O)[NH+]=C(C=C1)N)CCC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-].O.O
• Title of publication: <i>N</i>-[3-(Cytosin-1-yl)propionyl]-<small>L</small>-isoleucine, a heavily hydrated structure with four cytosine‒isoleucine hybrids in the asymmetric unit
• Authors of publication: Mitsunobu Doi; Kazuto Tsunemichi; Akiko Asano; Mariko Tarui; Toshimasa Ishida; Masaaki Shiono
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1865 - 1867
• a: 14.19 ± 0.003 Å
• b: 57.435 ± 0.01 Å
• c: 17.4063 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14186 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No