Information card for entry 2222735

Structure parameters

• Chemical name: (2-Aminophenyl)[(5<i>S</i>)-5-hydroxy-3,5-dimethyl-4,5-dihydro-1<i>H</i>-\ pyrazol-1-yl]methanone
• Formula: C12 H15 N3 O2
• Calculated formula: C12 H15 N3 O2
• SMILES: O=C(N1N=C(CC1(O)C)C)c1c(N)cccc1
• Title of publication: (2-Aminophenyl)[(5<i>S</i>)-5-hydroxy-3,5-dimethyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]methanone
• Authors of publication: Arfan, Mohammad; Tahir, M. Nawaz; Khan, Rasool; Saba, Sumbal; Iqbal, Mohammad S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1834 - o1835
• a: 23.5705 ± 0.0007 Å
• b: 11.3547 ± 0.0004 Å
• c: 9.1848 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2458.18 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes