Information card for entry 2003001

Structure parameters

• Common name: Di-o-brominebenzoyl-Emycin_F
• Formula: C33 H24 Br2 O6
• Calculated formula: C33 H24 Br2 O6
• SMILES: Brc1c(C(=O)Oc2ccc3C[C@@H](C[C@@]45O[C@@H](c6c(CO4)c(OC(=O)c4c(Br)cccc4)ccc6)c2c35)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: 7.796 ± 0.002 Å
• b: 7.914 ± 0.002 Å
• c: 22.243 ± 0.002 Å
• α: 90°
• β: 92.12 ± 0.02°
• γ: 90°
• Cell volume: 1371.4 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No