Information card for entry 2100602

Structure parameters

• Common name: Levoglucosan
• Chemical name: 1,6-anhydro-beta-D-glucopyranose
• Formula: C6 H10 O5
• Calculated formula: C6 H10 O5
• SMILES: O1[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C1
• Title of publication: On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study
• Authors of publication: L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 912 - 918
• a: 6.656 ± 0.0001 Å
• b: 13.314 ± 0.0002 Å
• c: 7.468 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 661.799 ± 0.017 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No