Information card for entry 7107325

Structure parameters

• Formula: C20 H21 Br N2 O9 S
• Calculated formula: C20 H21 Br N2 O9 S
• SMILES: [C@H](C[C@@H](C(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(S(=O)(=O)c1ccc(cc1)OC)Br.[C@@H](C[C@H](C(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(S(=O)(=O)c1ccc(cc1)OC)Br
• Title of publication: Differentiation of diastereotopic bromine atoms in SN2 reactions of gem-dibromides
• Authors of publication: Niels Muenster; Klaus Harms; Ulrich Koert
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1866
• a: 14.8023 ± 0.0007 Å
• b: 7.037 ± 0.0003 Å
• c: 22.5089 ± 0.001 Å
• α: 90°
• β: 104.697 ± 0.004°
• γ: 90°
• Cell volume: 2267.9 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No