Information card for entry 4031351

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: c1(c(c2ccccc2n1C)/C=C1/C(=O)OCCC1)C
• Title of publication: Structure and Reactivity of Indolylmethylium Ions: Scope and Limitations in Synthetic Applications.
• Authors of publication: Follet, Elsa; Berionni, Guillaume; Mayer, Peter; Mayr, Herbert
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8643 - 8656
• a: 9.3452 ± 0.0006 Å
• b: 8.5145 ± 0.0005 Å
• c: 16.845 ± 0.0011 Å
• α: 90°
• β: 105.795 ± 0.0019°
• γ: 90°
• Cell volume: 1289.74 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No