Information card for entry 7152481

Structure parameters

• Formula: C26 H25 N7 O4
• Calculated formula: C26 H25 N7 O4
• SMILES: O(C(=O)c1nnn(c1/C=C/C(=C/N(C)C)/c1n(nnc1C(=O)OC)c1ccccc1)c1ccccc1)C
• Title of publication: Self condensation of enamines mediated by acetylation. A novel approach to 1-(azol-5-yl)-(1E,3Z)-butadiene-4-N,N-dimethylamines.
• Authors of publication: Shafran, Yuri; Rozin, Yuri; Beryozkina, Tetyana; Zhidovinov, Sergei; Eltsov, Oleg; Subbotina, Julia; Leban, Johann; Novikova, Rashida; Bakulev, Vasiliy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5795 - 5798
• a: 8.8237 ± 0.0007 Å
• b: 12.5753 ± 0.0009 Å
• c: 24.9768 ± 0.0016 Å
• α: 83.919 ± 0.006°
• β: 83.43 ± 0.006°
• γ: 69.943 ± 0.007°
• Cell volume: 2579.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No