Information card for entry 7114625

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: CC(=O)Nc1cccc2c1C(=C\C)\CCO2
• Title of publication: Rhodium(III)-catalyzed intramolecular amidoarylation and hydroarylation of alkyne via C-H activation: switchable synthesis of 3,4-fused tricyclic indoles and chromans
• Authors of publication: Xue Zhang; Yifei Li; Hui Shi; Lunan Zhang; Shanshan Zhang; Xianxiu Xu; Qun Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7306
• a: 25.053 ± 0.002 Å
• b: 25.053 ± 0.002 Å
• c: 9.645 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5242.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No