Information card for entry 4037797

Structure parameters

• Formula: C16 H18 N2 O4
• Calculated formula: C16 H18 N2 O4
• SMILES: O=C1c2c(N3CN([C@@H](C1)C(=O)OC)C(C)(C)C3=O)cccc2
• 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: 8.77594 ± 0.00011 Å
• b: 10.37922 ± 0.00011 Å
• c: 16.1674 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1472.65 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No