Information card for entry 7151865

Structure parameters

• Formula: C19 H18 Br N3 O6
• Calculated formula: C19 H18 Br N3 O6
• SMILES: Br[C@@]12N3N([C@@H]([C@@]4(OC(O[C@H]14)(C)C)C(=O)OC)C=C2)C(=O)N(C3=O)c1ccccc1
• Title of publication: Expanding the chiral pool: oxidation of meta-bromobenzoic acid by R. eutrophus B9 allows access to new reaction manifolds.
• Authors of publication: Griffen, Julia A.; Le Coz, Amélie M; Kociok-Köhn, Gabriele; Khan, Monika Ali; Stewart, Alan J. W.; Lewis, Simon E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3920 - 3928
• a: 27.8075 ± 0.0004 Å
• b: 27.8075 ± 0.0004 Å
• c: 6.4708 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4333.24 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No