Information card for entry 1556230

Structure parameters

• Formula: C8 H7 Br O4
• Calculated formula: C8 H7 Br O4
• SMILES: BrC1C(=O)O/C(C=1C)=C\C(=O)OC
• Title of publication: Total synthesis and detection of the bilirubin oxidation product (Z)-2-(3-ethenyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)ethanamide (Z-BOX A).
• Authors of publication: Klopfleisch, Maurice; Seidel, Raphael A.; Görls, Helmar; Richter, Hannes; Beckert, Rainer; Imhof, Wolfgang; Reiher, Markus; Pohnert, Georg; Westerhausen, Matthias
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4608 - 4611
• a: 3.9163 ± 0.0002 Å
• b: 22.1922 ± 0.0009 Å
• c: 10.2727 ± 0.0007 Å
• α: 90°
• β: 100.989 ± 0.002°
• γ: 90°
• Cell volume: 876.44 ± 0.08 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0878
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No