Information card for entry 7150068

Structure parameters

• Formula: C17 H31 N O7
• Calculated formula: C17 H31 N O7
• SMILES: [C@@]1([C@@](C)(O[C@@H]([C@H](C(=O)N(CCC)CCC)O1)C(=O)OC)OC)(C)OC
• Title of publication: Synthesis of screening substrates for the directed evolution of sialic acid aldolase: towards tailored enzymes for the preparation of influenza A sialidase inhibitor analogues.
• Authors of publication: Woodhall, Thomas; Williams, Gavin; Berry, Alan; Nelson, Adam
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1795 - 1800
• a: 8.7774 ± 0.0004 Å
• b: 8.3066 ± 0.0004 Å
• c: 13.4961 ± 0.0008 Å
• α: 90°
• β: 96.211 ± 0.0017°
• γ: 90°
• Cell volume: 978.23 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0491
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No