Information card for entry 7155274

Structure parameters

• Chemical name: (2S,4R,5R)-5-Hydroxy-3-oxo-4-(pent-4-enyl)eicosan-2-yl
• Formula: C33 H56 O5
• Calculated formula: C33 H56 O5
• SMILES: C[C@@H](C(=O)[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)CCCC=C)OC(=O)c1ccccc1.CO
• Title of publication: Lipid structure influences the ability of glucose monocorynomycolate to signal through Mincle.
• Authors of publication: van der Peet, Phillip L.; Nagata, Masahiro; Shah, Sayali; White, Jonathan M.; Yamasaki, Sho; Williams, Spencer J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 9267 - 9277
• a: 12.8359 ± 0.0008 Å
• b: 4.9611 ± 0.0002 Å
• c: 26.202 ± 0.0019 Å
• α: 90°
• β: 97.21 ± 0.006°
• γ: 90°
• Cell volume: 1655.35 ± 0.17 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 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: 0.0865
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No