Information card for entry 2223235

Structure parameters

• Chemical name: 3-Methyl-1-(3-nitrophenyl)-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: c1(N2C(c3ccccc3)CC(=N2)C)cc(N(=O)=O)ccc1
• Title of publication: 3-Methyl-1-(3-nitrophenyl)-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Chen, Jun-qiang; Li, He-ping; Huang, Chang-shan; Wu, Jin-ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2156
• a: 12.0173 ± 0.0004 Å
• b: 7.9324 ± 0.0002 Å
• c: 15.4944 ± 0.0005 Å
• α: 90°
• β: 99.16 ± 0.002°
• γ: 90°
• Cell volume: 1458.18 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes