Information card for entry 4517753

Structure parameters

• Formula: C13 H14 Cl2 N2 O2
• Calculated formula: C13 H14 Cl2 N2 O2
• 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: 8.3394 ± 0.0003 Å
• b: 9.2251 ± 0.0003 Å
• c: 10.2483 ± 0.0003 Å
• α: 112.584 ± 0.003°
• β: 102.063 ± 0.003°
• γ: 99.352 ± 0.003°
• Cell volume: 685.68 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No