Information card for entry 4024366

Structure parameters

• Formula: C33 H28 Br N O4 S
• Calculated formula: C33 H28 Br N O4 S
• SMILES: Brc1c(C2N(S(=O)(=O)c3ccc(cc3)C)C(C=C2C(=O)OCC)=C(c2ccccc2)c2ccccc2)cccc1
• Title of publication: Phosphine-Mediated [3+2] Cycloaddition Reactions of Ethyl 5,5-Diarylpenta-2,3,4-trienoates with Arylmethylidenemalononitriles and N-Tosylimines
• Authors of publication: Xiao-Yang Guan; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1977 - 1981
• a: 10.0258 ± 0.0014 Å
• b: 10.2798 ± 0.0015 Å
• c: 16.313 ± 0.002 Å
• α: 88.121 ± 0.003°
• β: 76.794 ± 0.003°
• γ: 65.924 ± 0.003°
• Cell volume: 1490.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1093
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No