Information card for entry 2211981

Structure parameters

• Chemical name: 1,5-Dihydroxy-1-(3-nitrophenyl)pentan-3-one
• Formula: C11 H13 N O5
• Calculated formula: C11 H13 N O5
• SMILES: O[C@@H](c1cccc(N(=O)=O)c1)CC(=O)CCO
• Title of publication: 1,5-Dihydroxy-1-(3-nitrophenyl)pentan-3-one
• Authors of publication: Long He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o271 - o272
• a: 5.0521 ± 0.0001 Å
• b: 6.9787 ± 0.0002 Å
• c: 31.151 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1098.29 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.027
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes