Information card for entry 7060803

Structure parameters

• Formula: C28 H28 O4
• Calculated formula: C28 H28 O4
• SMILES: O=C1[C@H]2OC(O[C@H]2[C@H](C1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)C
• Title of publication: Synthesis of hydroxymethyl analogues of mannostatin A and their evaluation as inhibitors of GH38 α-mannosidases
• Authors of publication: Kalník, Martin; Zajičková, Mária; Kóňa, Juraj; Šesták, Sergej; Moncoľ, Ján; Koóš, Miroslav; Bella, Maroš
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 13539 - 13548
• a: 8.7282 ± 0.0002 Å
• b: 8.6664 ± 0.0001 Å
• c: 14.9347 ± 0.0003 Å
• α: 90°
• β: 96.234 ± 0.001°
• γ: 90°
• Cell volume: 1123.01 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0253
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No