Information card for entry 4036982

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: C12(c3ccccc3N(C1=O)C)CCN=C(c1ccccc1)O2
• Title of publication: Iodine(III)-Mediated Selective Intermolecular C-H Amination for the Chemical Diversification of Tryptamines.
• Authors of publication: Bosnidou, Alexandra E.; Millán, Alba; Ceballos, Javier; Martínez, Claudio; Muñiz, Kilian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6496 - 6504
• a: 9.5212 ± 0.0003 Å
• b: 45.993 ± 0.0011 Å
• c: 10.9044 ± 0.0004 Å
• α: 90°
• β: 112.281 ± 0.004°
• γ: 90°
• Cell volume: 4418.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No