Information card for entry 2235971

Structure parameters

• Chemical name: Ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Formula: C15 H17 Br N2 O3
• Calculated formula: C15 H17 Br N2 O3
• SMILES: BrCCn1nc(c2ccc(OC)cc2)cc1C(=O)OCC
• Title of publication: Ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1<i>H</i>-pyrazole-5-carboxylate
• Authors of publication: Yin, Ling; Wang, Yi; Wang, Ying-Ying; Wang, Jian-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2513
• a: 24.691 ± 0.007 Å
• b: 6.7678 ± 0.0017 Å
• c: 17.884 ± 0.005 Å
• α: 90°
• β: 97.184 ± 0.005°
• γ: 90°
• Cell volume: 2965 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes