Information card for entry 7219661

Structure parameters

• Chemical name: 5-n-hexadecyl-1-(tetrahydropyran-2-yl)pyrazole
• Formula: C24 H44 N2 O
• Calculated formula: C24 H44 N2 O
• SMILES: O1C(n2nccc2CCCCCCCCCCCCCCCC)CCCC1
• Title of publication: Green Protection of Pyrazole, Thermal Isomerization and Deprotection of Tetrahydropyranylpyrazoles, and High-Yield, One-Pot Synthesis of 3(5)-Alkylpyrazoles
• Authors of publication: Ahmed, Basil Mohammed; Mezei, Gellert
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.7407 ± 0.0005 Å
• b: 9.4611 ± 0.0005 Å
• c: 29.7 ± 0.0015 Å
• α: 92.436 ± 0.003°
• β: 91.591 ± 0.003°
• γ: 104.178 ± 0.003°
• Cell volume: 2377.3 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No