Information card for entry 1556231

Structure parameters

• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O1C(=O)C(=C(/C1=C/C(=O)OC)C=C)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: 3.9281 ± 0.0005 Å
• b: 9.3038 ± 0.0009 Å
• c: 13.2519 ± 0.0011 Å
• α: 76.256 ± 0.007°
• β: 81.88 ± 0.007°
• γ: 79.808 ± 0.007°
• Cell volume: 460.52 ± 0.08 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No