Information card for entry 2018318

Structure parameters

• Chemical name: 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4- phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one
• Formula: C29 H22 Cl N3 O
• Calculated formula: C29 H22 Cl N3 O
• SMILES: n1(nc(c2c(c3C(=O)c4ccccc4c3nc12)c1ccccc1)C(C)(C)C)c1ccc(Cl)cc1
• Title of publication: A π-stacked chain of hydrogen-bonded dimers in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one and a π-stacked sheet of hydrogen-bonded chains in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-(4-methoxyphenyl)indeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one
• Authors of publication: Portilla, Jaime; Lizarazo, Carolina; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o479 - o483
• a: 8.1014 ± 0.0005 Å
• b: 11.3554 ± 0.001 Å
• c: 13.5762 ± 0.0011 Å
• α: 102.755 ± 0.007°
• β: 90.013 ± 0.008°
• γ: 108.268 ± 0.007°
• Cell volume: 1153.47 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes