Information card for entry 7107075

Structure parameters

• Formula: C13 H15 Br N O2
• Calculated formula: C13 H15 Br N O2
• SMILES: c12c(cc(Br)cc2)c(cn1C)C(=O)OCCC
• Title of publication: Regioselective Rh-catalyzed direct carbonylation of indoles to synthesize indole-3-carboxylates
• Authors of publication: Rui Lang; Junliang Wu; Lijun Shi; Chungu Xia; Fuwei Li
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12553
• a: 13.696 ± 0.009 Å
• b: 5.641 ± 0.004 Å
• c: 17.155 ± 0.011 Å
• α: 90°
• β: 101.063 ± 0.008°
• γ: 90°
• Cell volume: 1300.8 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1174
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No