Information card for entry 7219492

Structure parameters

• Chemical name: (3aS*,5S*,10bS*)-5-((S*)-hydroxy(perfluorophenyl)methyl)-N,N-dimethyl-1,3-dioxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-a]carbazole-10(2H)-sulfonamide
• Formula: C24 H20 F5 N3 O5 S
• Calculated formula: C24 H20 F5 N3 O5 S
• SMILES: S(=O)(=O)(n1c2ccccc2c2[C@H](C[C@@H]3C(=O)N(C)C(=O)[C@@H]3c12)[C@H](O)c1c(F)c(F)c(F)c(F)c1F)N(C)C.S(=O)(=O)(n1c2ccccc2c2[C@@H](C[C@H]3C(=O)N(C)C(=O)[C@H]3c12)[C@@H](O)c1c(F)c(F)c(F)c(F)c1F)N(C)C
• Title of publication: Diastereoselective synthesis of functionalised carbazoles via a sequential Diels‒Alder/ene reaction strategy
• Authors of publication: Cowell, Joseph; Abualnaja, Matokah; Morton, Stephanie; Linder, Ruth; Buckingham, Faye; Waddell, Paul G.; Probert, Michael R.; Hall, Michael J.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 16125
• a: 7.907 ± 0.0004 Å
• b: 14.2862 ± 0.0007 Å
• c: 20.6839 ± 0.001 Å
• α: 90°
• β: 101.016 ± 0.005°
• γ: 90°
• Cell volume: 2293.4 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No