Information card for entry 7159831

Structure parameters

• Formula: C28 H29 N O3 S
• Calculated formula: C28 H29 N O3 S
• SMILES: C1CCCC[C@@]23CN(C(=O)[C@@H]2[C@@H]([C@H]2C=CSC2=C13)C(=O)O)c1ccccc1.c1ccccc1.C1CCCC[C@]23CN(C(=O)[C@H]2[C@H]([C@@H]2C=CSC2=C13)C(=O)O)c1ccccc1.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: 9.84055 ± 0.00007 Å
• b: 10.20769 ± 0.00007 Å
• c: 12.02385 ± 0.00008 Å
• α: 95.4243 ± 0.0006°
• β: 96.5429 ± 0.0006°
• γ: 101.311 ± 0.0006°
• Cell volume: 1168.12 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No