Information card for entry 1515650

Structure parameters

• Formula: C27 H22 Cl N O5 S2
• Calculated formula: C27 H22 Cl N O5 S2
• SMILES: S(=O)(=O)([C@@H]1ON([C@@H]([C@H]1S(=O)(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
• Title of publication: N-heterocyclic carbene-catalyzed rearrangements of vinyl sulfones.
• Authors of publication: Atienza, Roxanne L.; Roth, Howard S.; Scheidt, Karl A.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1772 - 1776
• a: 11.2346 ± 0.0002 Å
• b: 7.9046 ± 0.0002 Å
• c: 14.0597 ± 0.0003 Å
• α: 90°
• β: 94.892 ± 0.001°
• γ: 90°
• Cell volume: 1244.02 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No