Information card for entry 1557381

Structure parameters

• Formula: C23 H23 N O2
• Calculated formula: C23 H23 N O2
• SMILES: c1c(ccc2c1cccc2)NC(=O)C(C(=O)c1ccccc1)CC(C)C
• Title of publication: N-Heterocyclic carbene-catalyzed deaminative cross-coupling of aldehydes with Katritzky pyridinium salts
• Authors of publication: Kim, Inwon; Im, Honggu; Lee, Hyeonyeong; Hong, Sungwoo
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 3192 - 3197
• a: 9.3351 ± 0.0006 Å
• b: 20.6304 ± 0.0013 Å
• c: 9.7275 ± 0.0006 Å
• α: 90°
• β: 105.289 ± 0.002°
• γ: 90°
• Cell volume: 1807.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1079
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No