Information card for entry 1504879

Structure parameters

• Formula: C26 H28 Br N O6 S
• Calculated formula: C26 H28 Br N O6 S
• SMILES: Brc1ccc(C(=N\S(=O)(=O)c2ccc(cc2)C)\C=C(/CCC(=C)C(=O)OCC)C(=O)OCC)cc1
• Title of publication: A phosphine-catalyzed [3 + 2] annulation reaction of modified allylic compounds and N-tosylimines.
• Authors of publication: Zheng, Suqing; Lu, Xiyan
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 4481 - 4484
• a: 6.1511 ± 0.0015 Å
• b: 10.631 ± 0.003 Å
• c: 21.677 ± 0.005 Å
• α: 77.882 ± 0.005°
• β: 85.276 ± 0.005°
• γ: 81.72 ± 0.006°
• Cell volume: 1369.5 ± 0.6 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: 0.2124
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No