Information card for entry 2208251

Structure parameters

• Chemical name: Ethyl 2-(5,1',5'-trimethyl-3,3'-bi-1H-pyrazol-1-yl])acetate
• Formula: C13 H18 N4 O2
• Calculated formula: C13 H18 N4 O2
• SMILES: n1n(C)c(C)cc1c1nn(c(c1)C)CC(=O)OCC
• Title of publication: Ethyl 2-(5,1',5'-trimethyl-3,3'-bi-1<i>H</i>-pyrazol-1-yl)acetate
• Authors of publication: Attayibat, Ahmed; Radi, Smaail; Ramdani, Abdelkrim; Eddike, Driss; Tillard, Monique; Belin, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1092 - o1093
• a: 7.616 ± 0.001 Å
• b: 9.733 ± 0.002 Å
• c: 9.902 ± 0.002 Å
• α: 73.55 ± 0.02°
• β: 77.89 ± 0.01°
• γ: 76.57 ± 0.02°
• Cell volume: 676.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes