Information card for entry 2240152

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-{[3-Methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazol-4-yl]methylidene}hydroxylamine
• Formula: C15 H14 N4 O
• Calculated formula: C15 H14 N4 O
• SMILES: n1(nc(c(c1n1cccc1)/C=N/O)C)c1ccccc1
• Title of publication: Crystal structure of (<i>E</i>)-<i>N</i>-{[3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazol-4-yl]methylidene}hydroxylamine
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1216 - o1217
• a: 9.1497 ± 0.0002 Å
• b: 12.3932 ± 0.0003 Å
• c: 12.7294 ± 0.0003 Å
• α: 87.407 ± 0.0011°
• β: 82.674 ± 0.0012°
• γ: 75.019 ± 0.0012°
• Cell volume: 1382.88 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes