Information card for entry 2232641

Structure parameters

• Chemical name: 1,3-Dimethyl-5-(3-methylphenoxy)-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: O(c1cccc(c1)C)c1n(nc(c1C=O)C)C
• Title of publication: 1,3-Dimethyl-5-(3-methylphenoxy)-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Dai, Hong; Zhang, Hai-Jun; Shi, Lei; Sun, Hai-Qin; Shi, Yu-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3510
• a: 7.9444 ± 0.0016 Å
• b: 10.643 ± 0.003 Å
• c: 15.053 ± 0.003 Å
• α: 107.732 ± 0.003°
• β: 102.473 ± 0.005°
• γ: 93.225 ± 0.007°
• Cell volume: 1173.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes