Information card for entry 7159833

Structure parameters

• Formula: C24 H25 D3 N O3.5 S1.5
• Calculated formula: C24 H25 D3 N O3.5 S1.5
• SMILES: s1c2C[C@H]3CN(C(=O)[C@@H]3[C@@H](c2c2c1CCCCCC2)C(=O)O)c1ccccc1.s1c2C[C@@H]3CN(C(=O)[C@H]3[C@H](c2c2c1CCCCCC2)C(=O)O)c1ccccc1.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• 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: 11.1667 ± 0.0008 Å
• b: 13.3681 ± 0.001 Å
• c: 15.9013 ± 0.0013 Å
• α: 74.286 ± 0.002°
• β: 80.082 ± 0.002°
• γ: 71.936 ± 0.002°
• Cell volume: 2162.2 ± 0.3 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: 0.1139
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No