Information card for entry 7218590

Structure parameters

• Formula: C20 H16 Cl N5
• Calculated formula: C20 H16 Cl N5
• SMILES: Clc1ccc(cc1)C1C(=C(N)N(Cc2ccccc2)C(=C1C#N)N)C#N
• Title of publication: Synthesis of fully-substituted pyridines and dihydropyridines in a highly chemoselective manner utilizing a multicomponent reaction (MCR) strategy
• Authors of publication: Sarkar, Satavisha; Das, Deb K.; Khan, Abu T.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 96
• Pages of publication: 53752
• a: 12.968 ± 0.002 Å
• b: 10.2902 ± 0.0018 Å
• c: 13.385 ± 0.002 Å
• α: 90°
• β: 98.889 ± 0.012°
• γ: 90°
• Cell volume: 1764.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1914
• Residual factor for significantly intense reflections: 0.1537
• Weighted residual factors for significantly intense reflections: 0.3668
• Weighted residual factors for all reflections included in the refinement: 0.3821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No