Information card for entry 7103566

Structure parameters

• Formula: C25 H22 Br N O5 S
• Calculated formula: C25 H22 Br N O5 S
• SMILES: Brc1ccc(C(=O)Oc2ccccc2[C@H](NS(=O)(=O)c2ccc(cc2)C)C(=C)C(=O)C)cc1
• Title of publication: Asymmetric catalytic aza-Morita-Baylis-Hillman reaction (aza-MBH): an interesting functional group-caused reversal of asymmetric induction.
• Authors of publication: Shi, Min; Qi, Ming-Juan; Liu, Xu-Guang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 45
• Pages of publication: 6025 - 6027
• a: 8.9781 ± 0.0011 Å
• b: 10.3536 ± 0.0012 Å
• c: 25.647 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2384 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No