Information card for entry 2216060

Structure parameters

• Chemical name: Methyl 5-phenyl-1<i>H</i>-pyrazole-3-carboxylate
• Formula: C11 H10 N2 O2
• Calculated formula: C11 H10 N2 O2
• SMILES: c1ccccc1c1cc(C(=O)OC)n[nH]1
• Title of publication: Methyl 5-phenyl-1<i>H</i>-pyrazole-3-carboxylate
• Authors of publication: Zhou, Guanghua; An, Yue; Han, Jing; Ge, Maofa; Xing, Yongheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4474 - o4474
• a: 24.54 ± 0.006 Å
• b: 5.98 ± 0.001 Å
• c: 16.387 ± 0.004 Å
• α: 90°
• β: 122.933 ± 0.002°
• γ: 90°
• Cell volume: 2018.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes