Information card for entry 4021927

Structure parameters

• Formula: C25 H32 N4 O6
• Calculated formula: C25 H32 N4 O6
• SMILES: O(C1(CCC(OCc2ccccc2)CC1)C/C(=N\Nc1ccc(N(=O)=O)cc1N(=O)=O)C(C)C)C
• Title of publication: Electrostatic Effects on the Reactions of Cyclohexanone Oxocarbenium Ions
• Authors of publication: Glen Baghdasarian; K. A. Woerpel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6851 - 6858
• a: 8.5415 ± 0.0011 Å
• b: 11.5119 ± 0.0015 Å
• c: 13.4368 ± 0.0018 Å
• α: 113.89 ± 0.002°
• β: 94.826 ± 0.002°
• γ: 91.961 ± 0.002°
• Cell volume: 1200.4 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No