Information card for entry 1567708

Structure parameters

• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: O=C(n1c2c(cc1)cc(OC)cc2)Nc1ccccc1
• Title of publication: Chemo- and regio-selective amidation of indoles with isocyanates using borane Lewis acids
• Authors of publication: Dasgupta, Ayan; Guerzoni, Michael G.; Alotaibi, Nusaybah; van Ingen, Yara; Farshadfar, Kaveh; Richards, Emma; Ariafard, Alireza; Melen, Rebecca L.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 5982 - 5990
• a: 26.505 ± 0.006 Å
• b: 5.5966 ± 0.0007 Å
• c: 9.4104 ± 0.0011 Å
• α: 90°
• β: 98.519 ± 0.015°
• γ: 90°
• Cell volume: 1380.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1258
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No