Information card for entry 7219493

Structure parameters

• Chemical name: 2-phenyl-11-tosyl-11,11a-dihydro-1H,5H-[1,2,4]triazolo[1',2':1,2]pyridazino[3,4-b]indole-1,3(2H)-dione
• Formula: C25.5 H21 Cl N4 O4 S
• Calculated formula: C25.5 H21 Cl N4 O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2C2=CCN3N(C12)C(=O)N(C3=O)c1ccccc1)c1ccc(cc1)C.ClCCl
• 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: 6.2586 ± 0.0002 Å
• b: 43.8481 ± 0.0009 Å
• c: 17.0987 ± 0.0003 Å
• α: 90°
• β: 93.143 ± 0.002°
• γ: 90°
• Cell volume: 4685.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No