Information card for entry 1514675

Structure parameters

• Formula: C20 H13 N3 S
• Calculated formula: C20 H13 N3 S
• SMILES: s1c(cc2c1cccc2)c1n(c2c(c1)cccc2)c1ncccn1
• Title of publication: Chelation-assisted Rh(iii)-catalyzed C2-selective oxidative C‒H/C‒H cross-coupling of indoles/pyrroles with heteroarenes
• Authors of publication: Qin, Xurong; Liu, Hu; Qin, Dekun; Wu, Qian; You, Jingsong; Zhao, Dongbing; Guo, Qiang; Huang, Xiaolei; Lan, Jingbo
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 1964
• a: 8.3008 ± 0.0006 Å
• b: 10.0109 ± 0.0008 Å
• c: 10.1613 ± 0.0006 Å
• α: 76.211 ± 0.006°
• β: 79.041 ± 0.006°
• γ: 87.821 ± 0.006°
• Cell volume: 805.07 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No