Information card for entry 1502638

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-6-(1<i>H</i>-indol-3-yl)-2,2'-bipyridine-5-carbonitrile
• Formula: C25 H15 Br N4
• Calculated formula: C25 H15 Br N4
• SMILES: Brc1ccc(c2c(c(nc(c2)c2ncccc2)c2c3ccccc3[nH]c2)C#N)cc1
• Title of publication: Simple and Convenient Approach to the Kr€ohnke Pyridine Type Synthesis of Functionalized Indol-3-yl Pyridine Derivatives Using 3-Cyanoacetyl Indole
• Authors of publication: Thirumurugan, Prakasam; Nandakumar, A.; Muralidharan, D.; Perumal, Paramasivan T.
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 161
• a: 14.7393 ± 0.0004 Å
• b: 10.7465 ± 0.0003 Å
• c: 25.4251 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4027.23 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No