Information card for entry 1559889

Structure parameters

• Formula: C14 H18 O8
• Calculated formula: C14 H18 O8
• SMILES: C1=C[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: Development of isotope-enriched phosphatidylinositol-4- and 5-phosphate cellular mass spectrometry probes
• Authors of publication: Joffrin, Amélie M.; Saunders, Alex M.; Barneda, David; Flemington, Vikki; Thompson, Amber L.; Sanganee, Hitesh J.; Conway, Stuart J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2549 - 2557
• a: 10.4164 ± 0.0002 Å
• b: 6.6513 ± 0.0002 Å
• c: 11.2592 ± 0.0002 Å
• α: 90°
• β: 96.9535 ± 0.0017°
• γ: 90°
• Cell volume: 774.33 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for all reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0108
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No