Information card for entry 4517752

Structure parameters

• Formula: C11 H8 N2 O3
• Calculated formula: C11 H8 N2 O3
• SMILES: O1[C@H]2c3[nH]c4ncccc4c3C(=O)[C@@H]1OC2
• Title of publication: Levoglucosenone and Its Pseudoenantiomer <i>iso</i>-Levoglucosenone as Scaffolds for Drug Discovery and Development.
• Authors of publication: Liu, Xin; Carr, Paul; Gardiner, Michael G.; Banwell, Martin G.; Elbanna, Ahmed H.; Khalil, Zeinab G.; Capon, Robert J.
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 13926 - 13939
• a: 4.7466 ± 0.0001 Å
• b: 12.1979 ± 0.0002 Å
• c: 16.5531 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 958.4 ± 0.03 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No