Information card for entry 4037795

Structure parameters

• Formula: C18 H15 N3 O4
• Calculated formula: C18 H15 N3 O4
• SMILES: O=C1N2c3ccccc3C(=O)CCN(C1c1ccc(N(=O)=O)cc1)C2
• 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: 8.3364 ± 0.0006 Å
• b: 8.483 ± 0.0005 Å
• c: 10.7484 ± 0.0007 Å
• α: 82.823 ± 0.005°
• β: 86.862 ± 0.005°
• γ: 89.82 ± 0.005°
• Cell volume: 753.01 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No