Information card for entry 7161069

Structure parameters

• Formula: C24 H19 D6 N O6 S
• Calculated formula: C24 H19 D6 N O6 S
• Title of publication: Application of the intramolecular Diels-Alder vinylarene (IMDAV) reaction for the synthesis of benzo-and carbocyclofuroisoindolecarboxylic acids and its limitations
• Authors of publication: Yakovleva, Elizaveta D.; Shelukho, Evgeniya; Erokhin, Pavel; Ilyushenkova, Valentina; Guryeva, Aleksandra S.; Logvinenko, Nikita; Khrustalev, Victor N.; Grigoriev, Mikhail S.; Zubkov, Fedor Ivanovich; Zaytsev, Vladimir P.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 6.5687 ± 0.0002 Å
• b: 13.3383 ± 0.0004 Å
• c: 13.7786 ± 0.0004 Å
• α: 61.374 ± 0.001°
• β: 86.879 ± 0.002°
• γ: 86.332 ± 0.001°
• Cell volume: 1057.09 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No