Information card for entry 4022566

Structure parameters

• Chemical name: 3-Morpholino-4-N-cyclohexylhydroxylaminocyclobut-3-ene-1,2-dione
• Formula: C14 H20 N2 O4
• Calculated formula: C14 H20 N2 O4
• SMILES: C1(=C(C(=O)C1=O)N1CCOCC1)N(O)C1CCCCC1
• Title of publication: Squaric Acid N-Hydroxylamides: Synthesis, Structure, and Properties of Vinylogous Hydroxamic Acid Analogues
• Authors of publication: Nathaniel C. Lim; Martha D. Morton; Hilary A. Jenkins; Christian Brückner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9233 - 9241
• a: 12.4038 ± 0.0012 Å
• b: 8.6745 ± 0.0008 Å
• c: 13.2282 ± 0.0012 Å
• α: 90°
• β: 96.336 ± 0.002°
• γ: 90°
• Cell volume: 1414.6 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No