Information card for entry 4021554

Structure parameters

• Formula: C27 H25 N3 O3
• Calculated formula: C27 H25 N3 O3
• SMILES: O1C(=NC(=C(C1=Nc1ccc(cc1)C)Nc1ccc(cc1)C)C(=O)OCC)c1ccccc1
• 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: 10.495 ± 0.002 Å
• b: 11.003 ± 0.002 Å
• c: 11.888 ± 0.003 Å
• α: 102.636 ± 0.014°
• β: 115.823 ± 0.01°
• γ: 102.89 ± 0.01°
• Cell volume: 1123.8 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No