Information card for entry 7154518

Structure parameters

• Formula: C17 H14 Br N O5 S
• Calculated formula: C17 H14 Br N O5 S
• SMILES: Brc1cc2[C@@H](NS(=O)(=O)Oc2cc1)C#Cc1cc(OC)cc(OC)c1
• Title of publication: Enantioselective alkynylation of benzo[e][1,2,3]-oxathiazine 2,2-dioxides catalysed by (R)-VAPOL-Zn complexes: synthesis of chiral propargylic cyclic sulfamidates.
• Authors of publication: De Munck, Lode; Monleón, Alicia; Vila, Carlos; Muñoz, M Carmen; Pedro, José R
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 27
• Pages of publication: 7393 - 7396
• a: 10.476 ± 0.0001 Å
• b: 8.883 ± 0.0001 Å
• c: 18.154 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689.38 ± 0.03 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: 0.0404
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No