Information card for entry 4036933

Structure parameters

• Formula: C25 H22 Br N O2 S
• Calculated formula: C25 H22 Br N O2 S
• SMILES: Brc1c(C2C3=C(N(S(=O)(=O)c4ccc(cc4)C)CCC3)c3c2cccc3)cccc1
• 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: 8.8934 ± 0.0005 Å
• b: 10.6507 ± 0.0005 Å
• c: 12.735 ± 0.0007 Å
• α: 87.351 ± 0.004°
• β: 71.155 ± 0.004°
• γ: 71.657 ± 0.003°
• Cell volume: 1081.54 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No