Information card for entry 7219495

Structure parameters

• Chemical name: 6-(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl)-2-phenyl-11-tosyl-5,6-dihydro-[1,2,4]triazolo[1',2':1,2]pyridazino[3,4-b]indole-1,3(2H,11H)-dione
• Formula: C33 H25 N7 O6 S
• Calculated formula: C33 H25 N7 O6 S
• SMILES: S(=O)(=O)(n1c2ccccc2c2C(N3NC(=O)N(C3=O)c3ccccc3)CN3N(C(=O)N(C3=O)c3ccccc3)c12)c1ccc(cc1)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: 13.1236 ± 0.0003 Å
• b: 20.8432 ± 0.0005 Å
• c: 12.0391 ± 0.0002 Å
• α: 90°
• β: 100.991 ± 0.002°
• γ: 90°
• Cell volume: 3232.74 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No