Information card for entry 2235821

Structure parameters

• Chemical name: (<i>E</i>)-2-Amino-4-(3,3-dimethyl-2-oxobutylidene)-1-[2-(2- hydroxyethoxy)ethyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
• Formula: C17 H25 N3 O3
• Calculated formula: C17 H25 N3 O3
• SMILES: C(#N)C1=C(N)N(C(C)=C/C1=C\C(=O)C(C)(C)C)CCOCCO
• Title of publication: (<i>E</i>)-2-Amino-4-(3,3-dimethyl-2-oxobutylidene)-1-[2-(2-hydroxyethoxy)ethyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
• Authors of publication: Kim, Hyung Jin; Kim, Young Hyun; Otgonbaatar, Enkhzul; Kwak, Chee-Hun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2572
• a: 9.9007 ± 0.0005 Å
• b: 13.289 ± 0.0007 Å
• c: 13.0686 ± 0.0008 Å
• α: 90°
• β: 91.314 ± 0.002°
• γ: 90°
• Cell volume: 1718.99 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes