Information card for entry 7107326

Structure parameters

• Formula: C28 H31 Br N2 O9 S
• Calculated formula: C28 H31 Br N2 O9 S
• SMILES: [C@@H](C[C@H](C(C)(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(S(=O)(=O)c1ccc(cc1)OC)Br.c1(ccccc1)C.[C@H](C[C@@H](C(C)(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(S(=O)(=O)c1ccc(cc1)OC)Br.c1(ccccc1)C
• 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: 10.4715 ± 0.0006 Å
• b: 14.8297 ± 0.0007 Å
• c: 19.0746 ± 0.0011 Å
• α: 87.467 ± 0.004°
• β: 89.464 ± 0.005°
• γ: 87.999 ± 0.004°
• Cell volume: 2957.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1059
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.61
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No