Information card for entry 1544826

Structure parameters

• Formula: C17 H17 N O
• Calculated formula: C17 H17 N O
• SMILES: O=C(/C(=C/Nc1ccc(cc1)C)C)c1ccccc1
• Title of publication: Organocatalytic activation of isocyanides: N-heterocyclic carbene-catalyzed enaminone synthesis from ketones.
• Authors of publication: Kim, Jungwon; Hong, Soon Hyeok
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2401 - 2406
• a: 6.3989 ± 0.00008 Å
• b: 11.27072 ± 0.00015 Å
• c: 19.0731 ± 0.0003 Å
• α: 90°
• β: 92.0107 ± 0.0013°
• γ: 90°
• Cell volume: 1374.71 ± 0.03 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No