Information card for entry 7219496

Structure parameters

• Chemical name: (3aS*,5S*,10bS*)-5-((2,6-dibromophenyl)(hydroxy)amino)-N,N-dimethyl-1,3-dioxo-2-phenyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-a]carbazole-10(2H)-sulfonamide
• Formula: C32 H34 Br2 N4 O6 S
• Calculated formula: C32 H34 Br2 N4 O6 S
• SMILES: Brc1c(N(O)[C@H]2c3c(n(S(=O)(=O)N(C)C)c4c3cccc4)[C@@H]3C(=O)N(C(=O)[C@@H]3C2)c2ccccc2)c(Br)ccc1.O(CC)CC.Brc1c(N(O)[C@@H]2c3c(n(S(=O)(=O)N(C)C)c4c3cccc4)[C@H]3C(=O)N(C(=O)[C@H]3C2)c2ccccc2)c(Br)ccc1.O(CC)CC
• 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: 10.0627 ± 0.0011 Å
• b: 12.5064 ± 0.0017 Å
• c: 13.7858 ± 0.0016 Å
• α: 87.321 ± 0.01°
• β: 78.605 ± 0.01°
• γ: 70.03 ± 0.011°
• Cell volume: 1598.1 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0755
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No