Information card for entry 2311112

Structure parameters

• Chemical name: (1<i>R</i>*,2<i>S</i>*)-2-Nitro-1-(4-nitrophenyl)propanol
• Formula: C9 H10 N2 O5
• Calculated formula: C9 H10 N2 O5
• SMILES: N(=O)(=O)[C@@H](C)[C@@H](O)c1ccc(N(=O)=O)cc1.N(=O)(=O)[C@H](C)[C@H](O)c1ccc(N(=O)=O)cc1
• Title of publication: (1R*,2S*)-2-Nitro-1-(4-nitro-phen-yl)propanol.
• Authors of publication: Zhang, Xu; Yang, Le; Zhang, Jun-Na; He, Wei
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2012
• Journal volume: 68
• Journal issue: Pt 3
• Pages of publication: o881
• a: 7.4013 ± 0.0015 Å
• b: 10.504 ± 0.002 Å
• c: 13.681 ± 0.003 Å
• α: 90°
• β: 100.465 ± 0.004°
• γ: 90°
• Cell volume: 1045.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No