Information card for entry 7161070

Structure parameters

• Formula: C23 H29 N O6 S
• Calculated formula: C23 H29 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: 9.14531 ± 0.00017 Å
• b: 11.43369 ± 0.00019 Å
• c: 21.591 ± 0.0004 Å
• α: 100.086 ± 0.0015°
• β: 90.707 ± 0.0014°
• γ: 90.2151 ± 0.0013°
• Cell volume: 2222.55 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No