Information card for entry 4024847

Structure parameters

• Common name: pyrazolo[3,4-b]indole
• Chemical name: 3-(4-methoxyphenyl-1-phenylpyrazolo[3,4-b]indole)
• Formula: C22 H17 N3 O
• Calculated formula: C22 H17 N3 O
• SMILES: O(c1ccc(c2nn(c3[nH]c4c(c23)cccc4)c2ccccc2)cc1)C
• Title of publication: Efficient Routes to Pyrazolo[3,4-b]indoles and Pyrazolo[1,5-a]benzimidazoles via Palladium- and Copper-Catalyzed Intramolecular C-C and C-N Bond Formation
• Authors of publication: Sarvesh Kumar; Hiriyakkanavar Ila; Hiriyakkanavar Junjappa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7046 - 7051
• a: 10.054 ± 0.005 Å
• b: 10.102 ± 0.005 Å
• c: 16.404 ± 0.005 Å
• α: 90 ± 0.005°
• β: 94.674 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1660.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No