Information card for entry 2011862

Structure parameters

• Chemical name: 4(R),7(R)-di-(hydroxymethyl)-5(R),6(R)-dihydroxy-1,3-dioxepane
• Formula: C7 H14 O6
• Calculated formula: C7 H14 O6
• SMILES: OC[C@H]1OCO[C@@H]([C@@H](O)[C@@H]1O)CO
• Title of publication: 2,5-<i>O</i>-Methylene-<small>D</small>-mannitol: two polymorphs and the NaI complex
• Authors of publication: Xiao, Yingxin; Voll, Ronald J.; Billodeaux, Damon R.; Fronczek, Frank R.; Younathan, Ezzat S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 379 - 382
• a: 4.51 ± 0.0004 Å
• b: 14.462 ± 0.001 Å
• c: 13.231 ± 0.001 Å
• α: 90°
• β: 98.823 ± 0.007°
• γ: 90°
• Cell volume: 852.76 ± 0.12 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: 0.083
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No