Information card for entry 1556232

Structure parameters

• Formula: C8 H8 O4
• Calculated formula: C8 H8 O4
• SMILES: C1(=O)C(=C/C(=C\C(=O)OC)O1)C
• 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: 21.3553 ± 0.0008 Å
• b: 6.084 ± 0.0002 Å
• c: 6.1592 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 800.24 ± 0.05 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No