Information card for entry 4037794

Structure parameters

• Formula: C18 H22 He0.25 N2 O2
• Calculated formula: C18 H22 N2 O2
• SMILES: O=C1N2CN(C1C1CCCCC1)CCC(=O)c1ccccc21
• Title of publication: Tricyclic Imidazolidin-4-ones by Witkop Oxidation of Tetrahydro-β-carbolines.
• Authors of publication: Leas, Derek Andrew; Dong, Yuxiang; Garrison, Jered C.; Wang, Xiaofang; Ezell, Edward L.; Stack, Douglas Edward; Vennerstrom, Jonathan L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.8813 ± 0.0004 Å
• b: 9.1977 ± 0.0002 Å
• c: 13.198 ± 0.0003 Å
• α: 90°
• β: 98.139 ± 0.003°
• γ: 90°
• Cell volume: 1547.93 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No