Information card for entry 7159829

Structure parameters

• Formula: C20 H19 N O3 S
• Calculated formula: C20 H19 N O3 S
• SMILES: O=C1N(C[C@@]23CCCC3=C3[C@H]([C@@H]([C@H]12)C(=O)O)C=CS3)c1ccccc1.O=C1N(C[C@]23CCCC3=C3[C@@H]([C@H]([C@@H]12)C(=O)O)C=CS3)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: 46.828 ± 0.009 Å
• b: 15.239 ± 0.003 Å
• c: 14.999 ± 0.003 Å
• α: 90°
• β: 106.54 ± 0.03°
• γ: 90°
• Cell volume: 10261 ± 4 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: 0.1143
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.80246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No