Information card for entry 7156912

Structure parameters

• Formula: C10 H12 N2 O4
• Calculated formula: C10 H12 N2 O4
• Title of publication: Total syntheses of the bilirubin oxidation end product Z-BOX C and its isomeric form Z-BOX D.
• Authors of publication: Schulze, Daniel; Traber, Juliane; Ritter, Marcel; Görls, Helmar; Pohnert, Georg; Westerhausen, Matthias
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 26
• Pages of publication: 6489 - 6496
• a: 7.6784 ± 0.0005 Å
• b: 7.8448 ± 0.0005 Å
• c: 9.1114 ± 0.0006 Å
• α: 91.933 ± 0.004°
• β: 101.72 ± 0.002°
• γ: 105.491 ± 0.004°
• Cell volume: 515.61 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No