Information card for entry 2231924

Structure parameters

• Chemical name: 1-{3-[1-(Hydroxyimino)ethyl]-4-methyl-1<i>H</i>-pyrazol-5-yl}ethanone
• Formula: C8 H11 N3 O2
• Calculated formula: C8 H11 N3 O2
• SMILES: O/N=C(C)/c1n[nH]c(c1C)C(=O)C
• Title of publication: 1-{3-[1-(Hydroxyimino)ethyl]-4-methyl-1<i>H</i>-pyrazol-5-yl}ethanone
• Authors of publication: Malinkin, Sergey; Penkova, Larysa; Pavlenko, Vadim A.; Haukka, Matti; Pavlova, Svetlana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2634 - o2635
• a: 9.0721 ± 0.0002 Å
• b: 11.703 ± 0.0007 Å
• c: 8.2401 ± 0.0009 Å
• α: 90°
• β: 104.124 ± 0.003°
• γ: 90°
• Cell volume: 848.41 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1372
• Residual factor for significantly intense reflections: 0.1149
• Weighted residual factors for significantly intense reflections: 0.3311
• Weighted residual factors for all reflections included in the refinement: 0.3464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes