Information card for entry 2208514

Structure parameters

• Chemical name: 2-(2-ethoxy-3,4-dioxocyclobutenylamino)-2-[2-(methylsulfanyl)ethyl]acetamide
• Formula: C11 H16 N2 O4 S
• Calculated formula: C11 H16 N2 O4 S
• SMILES: S(CC[C@H](NC1=C(OCC)C(=O)C1=O)C(=O)N)C
• Title of publication: <small>L</small>-Methioninamide ester amide of squaric acid diethyl ester
• Authors of publication: Tsonko Kolev; Emiliya Cherneva; Michael Spiteller; William S. Sheldrick; Heike Mayer-Figge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1390 - o1392
• a: 9.581 ± 0.0011 Å
• b: 7.3961 ± 0.0012 Å
• c: 9.9354 ± 0.0013 Å
• α: 90°
• β: 103.355 ± 0.007°
• γ: 90°
• Cell volume: 685 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes