Information card for entry 2022683

Structure parameters

• Common name: 3,4-Bis-<i>O</i>-propargyl-1,2:5,6-di-<i>O</i>-isopropylidene-<i>D</i>-mannitol
• Chemical name: (1<i>R</i>,2<i>R</i>)-1,2-Bis[(<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis(prop-2-yn-1-yloxy)ethane
• Formula: C18 H26 O6
• Calculated formula: C18 H26 O6
• SMILES: O1C(O[C@H](C1)[C@@H](OCC#C)[C@H](OCC#C)[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: 3,4-Bis-<i>O</i>-propargyl-1,2:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-mannitol: a study of multiple weak hydrogen bonds in the solid state
• Authors of publication: Mohammed, Adnan I.; Bhadbhade, Mohan M.; Read, Roger W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 11
• a: 9.4726 ± 0.0004 Å
• b: 10.3 ± 0.0005 Å
• c: 15.3583 ± 0.0007 Å
• α: 73.378 ± 0.002°
• β: 88.382 ± 0.002°
• γ: 86.4 ± 0.002°
• Cell volume: 1432.94 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes