Information card for entry 8102578

Structure parameters

• Chemical name: 3-(furan-2-yl)-5-(4-methoxyphenyl)-1H-pyrazole, C~14~H~12~N~2~O~2~
• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• SMILES: COc1ccc(cc1)c1cc(c2ccco2)n[nH]1
• Title of publication: Crystal structure of 3-(furan-2-yl)-5-(4-methoxyphenyl)-1H-pyrazole, C14H12N2O2
• Authors of publication: Chun-Yang Zheng; Ting-Quan Sun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 47
• a: 15.4329 ± 0.0019 Å
• b: 4.1384 ± 0.0005 Å
• c: 18.362 ± 0.002 Å
• α: 90°
• β: 96.198 ± 0.002°
• γ: 90°
• Cell volume: 1165.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No