Information card for entry 4029867

Structure parameters

• Formula: C24 H21 Br N2 O3
• Calculated formula: C24 H21 Br N2 O3
• SMILES: c1c(ccc(c1\C(C#N)=C(/Nc1ccc(cc1)OC)c1ccc(cc1)OC)Br)OC
• Title of publication: Synthesis of N-Functionalized/NH-Multisubstituted Indoles, Thienopyrroles, Pyrroloindoles, and Pyrazolopyrroles via Sequential One-Pot Base-Mediated and Copper-Catalyzed Inter- and Intramolecular Amination of 2-[2-Bromo(het)aryl]-3-(het)aryl-3-(methylthio)acrylonitriles.
• Authors of publication: Vijay Kumar, S.; Saraiah, B.; Parameshwarappa, G.; Ila, H.; Verma, Girijesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7961 - 7978
• a: 13.849 ± 0.002 Å
• b: 11.2933 ± 0.0015 Å
• c: 14.1543 ± 0.0018 Å
• α: 90°
• β: 100.572 ± 0.015°
• γ: 90°
• Cell volume: 2176.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.2027
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No