Information card for entry 4037796

Structure parameters

• Formula: C19 H17 N3 O4
• Calculated formula: C19 H17 N3 O4
• SMILES: O=C1N2c3c(C(=O)CCN(C2)C1(c1ccc(N(=O)=O)cc1)C)cccc3
• 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: 16.7548 ± 0.00016 Å
• b: 7.45702 ± 0.00007 Å
• c: 27.245 ± 0.0002 Å
• α: 90°
• β: 104.133 ± 0.001°
• γ: 90°
• Cell volume: 3300.98 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1158
• 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