Information card for entry 2222572

Structure parameters

• Chemical name: 1-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-3-phenylisoquinoline
• Formula: C20 H17 N3
• Calculated formula: C20 H17 N3
• SMILES: n1c(n2c(C)cc(n2)C)c2c(cc1c1ccccc1)cccc2
• Title of publication: 1-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-3-phenylisoquinoline
• Authors of publication: Manivel, P.; R. Hathwar, Venkatesha; Maiyalagan, T.; Krishnakumar, V.; Khan, F. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1798
• a: 18.3294 ± 0.0014 Å
• b: 8.3139 ± 0.0007 Å
• c: 21.6532 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3299.7 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes