Information card for entry 7156910

Structure parameters

• Formula: C15 H17 N O7 S
• Calculated formula: C15 H17 N O7 S
• 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: 7.2163 ± 0.0002 Å
• b: 12.4415 ± 0.0002 Å
• c: 17.8306 ± 0.0004 Å
• α: 90°
• β: 96.925 ± 0.001°
• γ: 90°
• Cell volume: 1589.18 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No