Information card for entry 7108621

Structure parameters

• Formula: C10 H15 N2 O6.5
• Calculated formula: C10 H15 N2 O6.5
• SMILES: O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N1C(=O)NC(=O)C(C)=C1.O
• Title of publication: Expanding the molecular recognition repertoire of antifreeze polypeptides: effects on nucleoside crystal growth
• Authors of publication: Sen Wang; Xin Wen; Pavle Nikolovski; Vonny Juwita; Josh Fnu Arifin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11555
• a: 13.9973 ± 0.0005 Å
• b: 17.244 ± 0.0006 Å
• c: 4.8028 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1159.25 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 2.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No