Information card for entry 2003002

Structure parameters

• Common name: O-brominebenzoyl-Emycin_D
• Formula: C26 H19 Br O5
• Calculated formula: C26 H19 Br O5
• SMILES: Brc1c(C(=O)Oc2c3C4Oc5ccc6C[C@@H](CC(=O)c6c5C(O4)c3ccc2)C)cccc1
• Title of publication: Absolute configurations of Emycin D, E and F; mimicry of centrosymmetric space groups by mixtures of chiral stereoisomers
• Authors of publication: Walker, Martina; Pohl, Ehmke; Herbst-Irmer, Regine; Gerlitz, Martin; Rohr, Jürgen; Sheldrick, George M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 607 - 616
• a: 8.279 ± 0.002 Å
• b: 11.539 ± 0.003 Å
• c: 11.962 ± 0.003 Å
• α: 101.32 ± 0.02°
• β: 110.25 ± 0.02°
• γ: 92.76 ± 0.02°
• Cell volume: 1042.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No