Information card for entry 2006568

Structure parameters

• Chemical name: 2-Isobutyl-4-oxo-5,5-dimethyltetrahydropyran
• Formula: C17 H24 N4 O5
• Calculated formula: C17 H24 N4 O5
• SMILES: C1(CC(C(CO1)(C)C)=NNc1c(cc(cc1)N(=O)=O)N(=O)=O)CC(C)C
• Title of publication: The Novel Fragrance 2-Isobutyl-4-oxo-5,5-dimethyltetrahydropyran as its 2,4-Dinitrophenylhydrazone Derivative
• Authors of publication: Lane, Alexandra L.; Rossiter, Karen J.; Sell, Charles S.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1444 - 1445
• a: 6.681 ± 0.003 Å
• b: 9.093 ± 0.001 Å
• c: 16.067 ± 0.003 Å
• α: 70.89 ± 0.01°
• β: 75.48 ± 0.03°
• γ: 83.96 ± 0.04°
• Cell volume: 892.5 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1771
• Goodness-of-fit parameter for significantly intense reflections: 0.741
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No