Information card for entry 2206385

Structure parameters

• Chemical name: 1-[4-(4-Methylpyrimidin-2-yl)piperazin-1-ylmethyl]-1H-benzotriazole
• Formula: C16 H19 N7
• Calculated formula: C16 H19 N7
• SMILES: n1(nnc2c1cccc2)CN1CCN(CC1)c1nc(ccn1)C
• Title of publication: 1-[4-(4-Methylpyrimidin-2-yl)piperazin-1-ylmethyl]-1<i>H</i>-benzotriazole
• Authors of publication: Feng-Qi He; Bao-Lei Wang; Zheng-Ming Li; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2602 - o2604
• a: 6.5207 ± 0.0017 Å
• b: 9.2488 ± 0.0016 Å
• c: 13.429 ± 0.004 Å
• α: 102.108 ± 0.008°
• β: 94.112 ± 0.007°
• γ: 101.504 ± 0.008°
• Cell volume: 770.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes