Information card for entry 4021555

Structure parameters

• Formula: C20 H20 N2 O S
• Calculated formula: C20 H20 N2 O S
• SMILES: S=C1N(C(=O)C=C1Nc1ccc(cc1C)C)c1ccc(cc1C)C
• Title of publication: Domino Reactions of 1,2-Diimidoyl-1,2-dichloroethanes. Synthesis of 3-Imino-1,2-dithia-3H-cyclopent-4-enes, 3-Amino-2-thioxo-2,5H-pyrrol-5-ones, 2,3-Diamino-4-thioxo-4H-thiopyrans, and 6-Imino-6H-1,3-oxazines
• Authors of publication: Esen Bellur; Helmar Görls; Peter Langer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2332 - 2338
• a: 7.4665 ± 0.0002 Å
• b: 14.5957 ± 0.0004 Å
• c: 16.4508 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1792.79 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No