Information card for entry 4026596

Structure parameters

• Formula: C19 H20 N4 O5
• Calculated formula: C19 H20 N4 O5
• SMILES: O=N(=O)c1c(N/N=C2\CCC(OCc3ccccc3)CC2)ccc(N(=O)=O)c1
• Title of publication: Spectroscopic and X-ray Crystallographic Evidence for Electrostatic Effects in 4-Substituted Cyclohexanone-Derived Hydrazones, Imines, and Corresponding Salts
• Authors of publication: David J. Dibble; Joseph W. Ziller; K. A. Woerpel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7706 - 7719
• a: 5.9628 ± 0.0005 Å
• b: 11.7329 ± 0.0009 Å
• c: 13.0844 ± 0.001 Å
• α: 101.225 ± 0.001°
• β: 94.5613 ± 0.0009°
• γ: 103.631 ± 0.001°
• Cell volume: 865.01 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No