Information card for entry 2211363

Structure parameters

• Chemical name: 5-(2-Furyl)-3-methyl-1-(4-nitrophenyl)-2-pyrazoline
• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: o1c([C@H]2N(N=C(C)C2)c2ccc(N(=O)=O)cc2)ccc1
• Title of publication: 5-(2-Furyl)-3-methyl-1-(4-nitrophenyl)-2-pyrazoline
• Authors of publication: Yin, Zhi-Gang; Xu, Pei-Yuan; Qian, Heng-Yu; Zhou, Na; Liu, Sheng-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5508 - o5509
• a: 8.1504 ± 0.0013 Å
• b: 8.4608 ± 0.0014 Å
• c: 9.6959 ± 0.0016 Å
• α: 90°
• β: 98.036 ± 0.002°
• γ: 90°
• Cell volume: 662.05 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes