Information card for entry 2240013

Structure parameters

• Chemical name: 3-Methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C15 H13 N3 O
• Calculated formula: C15 H13 N3 O
• SMILES: O=Cc1c(n(nc1C)c1ccccc1)n1cccc1
• Title of publication: Crystal structure of 3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde
• 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: 10
• Pages of publication: o1131 - o1132
• a: 9.5807 ± 0.0008 Å
• b: 15.172 ± 0.0013 Å
• c: 8.737 ± 0.0008 Å
• α: 90°
• β: 93.618 ± 0.0011°
• γ: 90°
• Cell volume: 1267.47 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes