Information card for entry 7160390

Structure parameters

• Formula: C38 H40 N4 O12 S2
• Calculated formula: C38 H40 N4 O12 S2
• Title of publication: PIDA-mediated synthesis of kynurenine derivatives by oxidative fragmentation of the tryptophan scaffold.
• Authors of publication: Jena, Chinmay K.; Patnaik, Aurobindo; Nayak, Sushree S.; Kumari, Supriya; Panda, Ankita; Dixit, Manjusha; Sharma, Nagendra K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 13
• Pages of publication: 3208 - 3223
• a: 11.0125 ± 0.0002 Å
• b: 8.5411 ± 0.0001 Å
• c: 21.002 ± 0.0003 Å
• α: 90°
• β: 104.994 ± 0.002°
• γ: 90°
• Cell volume: 1908.17 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No