Information card for entry 7159828

Structure parameters

• Formula: C22 H19 N O3 S
• Calculated formula: C22 H19 N O3 S
• SMILES: O=C1N(C[C@H]2C=C3Sc4ccccc4[C@]3([C@@H]([C@H]12)C(=O)O)C)c1ccccc1.O=C1N(C[C@@H]2C=C3Sc4ccccc4[C@@]3([C@H]([C@@H]12)C(=O)O)C)c1ccccc1
• Title of publication: Application of the intramolecular Diels-Alder vinylarene (IMDAV) reaction for the synthesis of benzo-, carbocyclo-, thienothiopheneisoindolecarboxylic acids and its limitations.
• Authors of publication: Yakovleva, Elizaveta D.; Shelukho, Evgeniya R.; Nadirova, Maryana A.; Erokhin, Pavel P.; Simakova, Daria N.; Khrustalev, Victor N.; Grigoriev, Mikhail S.; Novikov, Anton P.; Romanycheva, Anna A.; Shetnev, Anton A.; Bychkova, Olga P.; Trenin, Alexey S.; Zubkov, Fedor I.; Zaytsev, Vladimir P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 2643 - 2653
• a: 48.894 ± 0.005 Å
• b: 6.5606 ± 0.0006 Å
• c: 37.444 ± 0.004 Å
• α: 90°
• β: 131.285 ± 0.018°
• γ: 90°
• Cell volume: 9026 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No