Information card for entry 4027782

Structure parameters

• Formula: C24 H21 F N2 O2 S
• Calculated formula: C24 H21 F N2 O2 S
• SMILES: c1(ccc(cc1)F)C1c2c(CCN1S(=O)(=O)c1ccc(cc1)C)[nH]c1ccccc21
• Title of publication: Gold-Catalyzed Domino Cycloisomerization/Pictet-Spengler Reaction of 2-(4-Aminobut-1-yn-1-yl)anilines with Aldehydes: Synthesis of Tetrahydropyrido[4,3-b]indole Scaffolds
• Authors of publication: B. V. Subba Reddy; Manisha Swain; S.Madhusudana Reddy; J. S. Yadav; B. Sridhar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11355 - 11361
• a: 15.906 ± 0.004 Å
• b: 14.318 ± 0.003 Å
• c: 18.234 ± 0.004 Å
• α: 90°
• β: 97.792 ± 0.004°
• γ: 90°
• Cell volume: 4114.3 ± 1.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No