Information card for entry 7218589

Structure parameters

• Formula: C21 H25 N5 O S
• Calculated formula: C21 H25 N5 O S
• SMILES: c1(c(c(c(C#N)c(n1)N)c1ccccc1)C#N)NC1CCCCC1.S(C)(C)=O
• 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: 8.5845 ± 0.0003 Å
• b: 10.8223 ± 0.0003 Å
• c: 12.5073 ± 0.0004 Å
• α: 84.207 ± 0.002°
• β: 72.287 ± 0.002°
• γ: 75.18 ± 0.002°
• Cell volume: 1069.73 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No