Information card for entry 4022907

Structure parameters

• Formula: C19 H15 Cl2 N5 O S
• Calculated formula: C19 H15 Cl2 N5 O S
• SMILES: S(C1=C(C(C(=C(N1)N)C#N)c1c(Cl)cccc1Cl)C#N)c1ccccc1N.O
• Title of publication: One-Step Synthesis of Heterocyclic Privileged Medicinal Scaffolds by a Multicomponent Reaction of Malononitrile with Aldehydes and Thiols
• Authors of publication: Nikolai M. Evdokimov; Artem S. Kireev; Andrey A. Yakovenko; Mikhail Yu. Antipin; Igor V. Magedov; Alexander Kornienko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3443 - 3453
• a: 10.026 ± 0.003 Å
• b: 10.294 ± 0.003 Å
• c: 10.483 ± 0.003 Å
• α: 98.859 ± 0.009°
• β: 115.168 ± 0.009°
• γ: 91.022 ± 0.007°
• Cell volume: 963.3 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0955
• 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