Information card for entry 2217146

Structure parameters

• Chemical name: 7-Bromo-3-ethyl-9-phenyl-2-tosylpyrrolo[3,4-b]quinoline
• Formula: C26 H27 Br N2 O2 S
• Calculated formula: C26 H27 Br N2 O2 S
• SMILES: Brc1cc2[C@H]([C@@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@@H]([C@H]3Nc2cc1)CC)c1ccccc1.Brc1cc2[C@@H]([C@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@H]([C@@H]3Nc2cc1)CC)c1ccccc1
• Title of publication: 7-Bromo-3-ethyl-9-phenyl-2-tosylpyrrolo[3,4-<i>b</i>]quinoline
• Authors of publication: D. Sudha; K. Chinnakali; M. Jayagobi; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o134 - o134
• a: 9.6293 ± 0.0002 Å
• b: 13.4574 ± 0.0003 Å
• c: 20.2179 ± 0.0004 Å
• α: 90°
• β: 116.93 ± 0.001°
• γ: 90°
• Cell volume: 2335.84 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.074
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes