Information card for entry 4036063

Structure parameters

• Formula: C14 H15 N5 O2 S
• Calculated formula: C14 H15 N5 O2 S
• SMILES: S(C)c1nn2c(n1)NC(=C(N(=O)=O)C2c1ccccc1)CC
• Title of publication: Three-Component Coupling of Aromatic Aldehydes, 1-Morpholino-2-nitroalkenes, and 3-Aminoazoles via Boron Trifluoride Etherate Catalysis: Reaction Pathway and Features of the Formation of Intermediates.
• Authors of publication: Lyapustin, Daniil N.; Ulomsky, Evgeny N.; Zanakhov, Timur O.; Rusinov, Vladimir L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.2458 ± 0.0012 Å
• b: 7.3541 ± 0.0006 Å
• c: 18.913 ± 0.002 Å
• α: 90°
• β: 105.066 ± 0.012°
• γ: 90°
• Cell volume: 1510.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1271
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No