Information card for entry 2215631

Structure parameters

• Chemical name: <i>N</i>-(3-Hydroxymethyl-5-nitrophenyl)acetamide dimethyl sulfoxide solvate
• Formula: C11 H16 N2 O5 S
• Calculated formula: C11 H16 N2 O5 S
• SMILES: O=C(Nc1cc(cc(N(=O)=O)c1)CO)C.S(=O)(C)C
• Title of publication: <i>N</i>-(3-Hydroxymethyl-5-nitrophenyl)acetamide dimethyl sulfoxide solvate
• Authors of publication: Khan, Gul S.; Lehmann, Anna L.; George R. Clark; Barker, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3983 - o3983
• a: 7.2124 ± 0.0004 Å
• b: 10.1722 ± 0.0006 Å
• c: 10.4117 ± 0.0006 Å
• α: 65.904 ± 0.001°
• β: 76.889 ± 0.001°
• γ: 74.014 ± 0.001°
• Cell volume: 664.62 ± 0.07 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes