Information card for entry 4026597

Structure parameters

• Formula: C23 H26 N4 O5
• Calculated formula: C23 H26 N4 O5
• SMILES: O=N(=O)c1c(N/N=C/2CC[C@@H](OCc3ccccc3)[C@@H]3[C@@H]2CCCC3)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C/2CC[C@H](OCc3ccccc3)[C@H]3[C@H]2CCCC3)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: 16.0264 ± 0.0007 Å
• b: 5.8 ± 0.0003 Å
• c: 22.8485 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.84 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No