Information card for entry 4034182

Structure parameters

• Formula: C26 H22 N2 O2 S
• Calculated formula: C26 H22 N2 O2 S
• SMILES: S(=O)(=O)(n1c2c3c(cc(c2c(c1)Cc1ccccc1)N)cccc3)c1ccc(cc1)C
• Title of publication: Palladium(II)-Catalyzed Cascade Reactions of Ene-Ynes Tethered to Cyano/Aldehyde: Access to Naphtho[1,2-<i>b</i>]furans and Benzo[<i>g</i>]indoles.
• Authors of publication: Jash, Moumita; De, Sukanya; Pramanik, Subhendu; Chowdhury, Chinmay
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8959 - 8975
• a: 9.2355 ± 0.0018 Å
• b: 10.511 ± 0.0019 Å
• c: 11.803 ± 0.002 Å
• α: 101.008 ± 0.004°
• β: 110.17 ± 0.004°
• γ: 93.425 ± 0.004°
• Cell volume: 1045.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No