Information card for entry 1508340

Structure parameters

• Formula: C18 H22 N2 O2
• Calculated formula: C18 H22 N2 O2
• SMILES: c1c(c2ccccc2n1C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C.c1c(c2ccccc2n1C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
• 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: 7.409 ± 0.004 Å
• b: 11.119 ± 0.006 Å
• c: 11.366 ± 0.007 Å
• α: 62.273 ± 0.004°
• β: 72.327 ± 0.005°
• γ: 81.717 ± 0.005°
• Cell volume: 789.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0652
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No