Information card for entry 8103152

Structure parameters

• Formula: C15 H17 N5 O
• Calculated formula: C15 H17 N5 O
• SMILES: O(c1c(/C=N/C(=C(N)/C#N)C#N)ccc(N(C)C)c1)CC
• Title of publication: Crystal structure of (Z)-2-amino-3-[(E)-4-(dimethylamino)-2-ethoxybenzylideneamino]-2-butenedinitrile, C15H17N5O
• Authors of publication: Byung-Soon Kim; Shinya Matsumoto; Young-A Son
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 385
• a: 11.4595 ± 0.0006 Å
• b: 10.4624 ± 0.0005 Å
• c: 14.1316 ± 0.0006 Å
• α: 90°
• β: 114.325 ± 0.002°
• γ: 90°
• Cell volume: 1543.88 ± 0.13 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296.1 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 significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No