Information card for entry 7159834

Structure parameters

• Formula: C23 H16 Br D6 N O4 S2
• Calculated formula: C23 H16 Br D6 N O4 S2
• SMILES: Brc1ccc(N2C(=O)[C@H]3[C@H](C2)Cc2sc4ccccc4c2[C@H]3C(=O)O)cc1.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].Brc1ccc(N2C(=O)[C@@H]3[C@@H](C2)Cc2sc4ccccc4c2[C@@H]3C(=O)O)cc1.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: 13.5933 ± 0.0006 Å
• b: 12.7117 ± 0.0005 Å
• c: 12.7881 ± 0.0005 Å
• α: 90°
• β: 97.701 ± 0.002°
• γ: 90°
• Cell volume: 2189.78 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No