Information card for entry 2235693

Structure parameters

• Chemical name: 2-[2-(3-Methylbutoxy)-5-nitrobenzamido]acetic acid dimethyl sulfoxide monosolvate
• Formula: C16 H24 N2 O7 S
• Calculated formula: C16 H24 N2 O7 S
• SMILES: S(=O)(C)C.OC(=O)CNC(=O)c1c(OCCC(C)C)ccc(N(=O)=O)c1
• Title of publication: 2-[2-(3-Methylbutoxy)-5-nitrobenzamido]acetic acid dimethyl sulfoxide monosolvate
• Authors of publication: Yang, Yun-Xia; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2170
• a: 7.4603 ± 0.0012 Å
• b: 11.2881 ± 0.0018 Å
• c: 11.5861 ± 0.0019 Å
• α: 99.229 ± 0.003°
• β: 99.802 ± 0.003°
• γ: 93.487 ± 0.003°
• Cell volume: 945.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes