Information card for entry 1564281

Structure parameters

• Formula: C23 H18 Br N3 O
• Calculated formula: C23 H18 Br N3 O
• SMILES: Brc1ccc(/C=C(/C=C)c2n(c3c(c2)cc(OC)cc3)c2ncccn2)cc1
• Title of publication: Stereoselective rhodium-catalyzed 2-C‒H 1,3-dienylation of indoles: dual functions of the directing group
• Authors of publication: Zhai, Yizhan; Zhang, Xue; Ma, Shengming
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 7.4828 ± 0.0005 Å
• b: 7.7696 ± 0.0006 Å
• c: 16.9566 ± 0.0012 Å
• α: 95.198 ± 0.004°
• β: 91.243 ± 0.004°
• γ: 108.491 ± 0.004°
• Cell volume: 929.76 ± 0.12 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.0914
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No