Information card for entry 2203386

Structure parameters

• Common name: 2-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropaneamide
• Chemical name: 2-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropaneamide
• Formula: C15 H27 N2 O4.5
• Calculated formula: C15 H17 N2 O4.5
• SMILES: c1ccccc1C[C@H](C(=O)N)NC1=C(C(=O)C1=O)OCC.O
• Title of publication: (<i>R</i>)-2-[(2-Ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropanamide hemihydrate
• Authors of publication: Kolev, Tsonko; Petrova, Rosica; Spiteller, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o634 - o636
• a: 9.244 ± 0.003 Å
• b: 12.115 ± 0.003 Å
• c: 14.2116 ± 0.0019 Å
• α: 90°
• β: 95.78 ± 0.02°
• γ: 90°
• Cell volume: 1583.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.106
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes