Information card for entry 1548560

Structure parameters

• Formula: C19 H22 N2 O4
• Calculated formula: C19 H22 N2 O4
• SMILES: O=C1N(CCc2c1cccc2)C(=O)CN(C=O)C(=O)C1CCCCC1
• Title of publication: The Outcome of the Oxidations of Unusual Enediamide Motifs Is Governed by the Stabilities of the Intermediate Iminium Ions
• Authors of publication: Muneer Ahamed; Bun Chan; Paul Jensen; Matthew H. Todd
• Journal of publication: Plos One
• Year of publication: 2012
• Journal volume: 7
• Pages of publication: 47224
• a: 10.449 ± 0.002 Å
• b: 15.744 ± 0.002 Å
• c: 10.855 ± 0.002 Å
• α: 90°
• β: 100.646 ± 0.005°
• γ: 90°
• Cell volume: 1755 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No