Information card for entry 4021556

Structure parameters

• Formula: C22 H22 N2 O3 S2
• Calculated formula: C22 H22 N2 O3 S2
• SMILES: S1C(Nc2ccccc2C)=C(Nc2ccccc2C)C(=S)C(=C1C(=O)OCC)O
• 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: 21.8453 ± 0.0005 Å
• b: 7.9252 ± 0.0002 Å
• c: 12.0822 ± 0.0002 Å
• α: 90°
• β: 99.811 ± 0.001°
• γ: 90°
• Cell volume: 2061.18 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No