Information card for entry 2023287

Structure parameters

• Common name: (1<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>R</i>)-5-(But-3-en-1-ynyl)-1,2-dihydroxy-3,4-isopropylidenedioxocycle-5-hexene
• Chemical name: (3a<i>S</i>,4<i>R</i>,5<i>S</i>,7a<i>R</i>)-7-(But-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2<i>H</i>-1,3-benzodioxole-4,5-diol
• Formula: C13 H16 O4
• Calculated formula: C13 H16 O4
• SMILES: [C@H]1([C@@H](O)C=C([C@H]2OC(O[C@@H]12)(C)C)C#CC=C)O
• Title of publication: Synthesis, crystal structure and absolute configuration of (3aS,4R,5S,7aR)-7-(but-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
• Authors of publication: Peixoto de Abreu Lima, Alejandro; Pandolfi, Enrique; Schapiro, Valeria; Suescun, Leopoldo
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1165 - 1169
• a: 17.4126 ± 0.0013 Å
• b: 5.0996 ± 0.0004 Å
• c: 14.9856 ± 0.0011 Å
• α: 90°
• β: 109.652 ± 0.002°
• γ: 90°
• Cell volume: 1253.17 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2344
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No