Information card for entry 4036932

Structure parameters

• Formula: C25 H22 Br N O2 S
• Calculated formula: C25 H22 Br N O2 S
• SMILES: Brc1cc2c(C3=C(C2c2ccccc2)CCCN3S(=O)(=O)c2ccc(cc2)C)cc1
• Title of publication: Synthesis of Tetrahydro-1H-indeno[1,2-b]pyridine via Cascade Cyclization and Friedel-Crafts Reaction.
• Authors of publication: Borthakur, Upasana; Borah, Madhurjya; Deka, Manash J.; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8736 - 8743
• a: 16.1636 ± 0.0008 Å
• b: 8.3922 ± 0.0002 Å
• c: 18.1804 ± 0.0009 Å
• α: 90°
• β: 116.007 ± 0.006°
• γ: 90°
• Cell volume: 2216.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0761
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1177
• 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: No