Information card for entry 1567692

Structure parameters

• Chemical name: 3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: O=Cc1c(nn(c1Oc1cccc(c1)C)c1ccccc1)C
• Title of publication: 3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Archana, Sreeramapura D.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 9
• Pages of publication: x220924
• a: 8.2745 ± 0.0005 Å
• b: 7.9167 ± 0.0006 Å
• c: 23.0663 ± 0.0017 Å
• α: 90°
• β: 93.225 ± 0.004°
• γ: 90°
• Cell volume: 1508.61 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.084
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No