Information card for entry 2222203

Structure parameters

• Chemical name: (3<i>R</i>,4<i>R</i>)-2,5-Dioxo-1-<i>m</i>-tolyl-3,4-diyl diacetate
• Formula: C15 H15 N O6
• Calculated formula: C15 H15 N O6
• SMILES: N1(c2cccc(c2)C)C(=O)[C@H](OC(=O)C)[C@@H](OC(=O)C)C1=O
• Title of publication: (3<i>R</i>,4<i>R</i>)-2,5-Dioxo-1-<i>m</i>-tolyl-3,4-diyl diacetate
• Authors of publication: Naz, Sara; Zaidi, Javid; Mehmood, Tahir; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1487
• a: 8.2382 ± 0.0004 Å
• b: 5.538 ± 0.0003 Å
• c: 16.6015 ± 0.0009 Å
• α: 90°
• β: 103.664 ± 0.005°
• γ: 90°
• Cell volume: 735.98 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes