Information card for entry 1506092

Structure parameters

• Chemical name: 2-Cyclohexylmethyl-5-phenyl-2H-[1,2,3]triazole-4-carbonitrile
• Formula: C16 H12 N4
• Calculated formula: C16 H18 N4
• SMILES: c1(c2nn(nc2C#N)CC2CCCCC2)ccccc1
• Title of publication: [3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles.
• Authors of publication: Gao, Yongnian; Lam, Yulin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3283 - 3285
• a: 7.2348 ± 0.0004 Å
• b: 11.4471 ± 0.0008 Å
• c: 17.678 ± 0.0011 Å
• α: 90°
• β: 92.633 ± 0.002°
• γ: 90°
• Cell volume: 1462.5 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No