Information card for entry 7119602

Structure parameters

• Formula: C23 H18 Br N O2 S
• Calculated formula: C23 H18 Br N O2 S
• SMILES: Brc1ccc(c2c3c(n(S(=O)(=O)c4ccc(cc4)C)c2C=C)cccc3)cc1
• Title of publication: Palladium-catalyzed oxidative cyclization of aniline-tethered alkylidenecyclopropanes with O2: a facile protocol to selectively synthesize 2- and 3-vinylindoles.
• Authors of publication: Cao, Bo; Simaan, Marwan; Marek, Ilan; Wei, Yin; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 216 - 219
• a: 9.1381 ± 0.0012 Å
• b: 10.1764 ± 0.0013 Å
• c: 10.7753 ± 0.0014 Å
• α: 99.9 ± 0.002°
• β: 92.142 ± 0.002°
• γ: 100.863 ± 0.002°
• Cell volume: 966.9 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0547
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No