Information card for entry 4034183

Structure parameters

• Formula: C27 H20 F3 N O2 S
• Calculated formula: C27 H20 F3 N O2 S
• SMILES: S(=O)(=O)(n1cc(c2ccc3ccccc3c12)Cc1ccc(cc1)C(F)(F)F)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: 12.69 ± 0.009 Å
• b: 11.602 ± 0.008 Å
• c: 16.618 ± 0.011 Å
• α: 90°
• β: 95.24 ± 0.01°
• γ: 90°
• Cell volume: 2436 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1562
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2393
• Weighted residual factors for all reflections included in the refinement: 0.2925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No