Information card for entry 4037792

Structure parameters

• Formula: C13 H16 N2 O2
• Calculated formula: C13 H16 N2 O2
• SMILES: O=C1Nc2ccccc2C(=O)CCNC1(C)C
• 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: 9.9788 ± 0.0002 Å
• b: 12.3213 ± 0.0002 Å
• c: 19.5547 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2404.29 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0518
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No