Information card for entry 1502639

Structure parameters

• Common name: 4-(2,4-Dichlorophenyl)-1,4-dihydro-2-(1H-indol-3-yl)-6-(pyridine-3- carbonitrile
• Chemical name: 4-(2,4-Dichlorophenyl)-2-(1<i>H</i>-indol-3-yl)-6-(2-pyridyl)- 1,4-dihydropyridine-4-carbonitrile
• Formula: C25 H16 Cl2 N4
• Calculated formula: C25 H16 Cl2 N4
• SMILES: Clc1c(C2C(=C(NC(=C2)c2ccccn2)c2c3ccccc3[nH]c2)C#N)ccc(Cl)c1
• 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: 8.0158 ± 0.0009 Å
• b: 10.0261 ± 0.0012 Å
• c: 14.3653 ± 0.0017 Å
• α: 72.26 ± 0.006°
• β: 79.42 ± 0.006°
• γ: 78.224 ± 0.006°
• Cell volume: 1067.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No