Information card for entry 1508339

Structure parameters

• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: c12ccc(cc1c(cn2C)C(=O)Oc1ccc(cc1)C(C)(C)C)OC
• Title of publication: A general method for palladium-catalyzed direct carbonylation of indole with alcohol and phenol.
• Authors of publication: Lang, Rui; Shi, Lijun; Li, Dengfeng; Xia, Chungu; Li, Fuwei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 4130 - 4133
• a: 9.717 ± 0.005 Å
• b: 12.451 ± 0.006 Å
• c: 15.602 ± 0.008 Å
• α: 90°
• β: 103.725 ± 0.004°
• γ: 90°
• Cell volume: 1833.7 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No