Information card for entry 4036040

Structure parameters

• Formula: C13 H21 N O4
• Calculated formula: C13 H21 N O4
• SMILES: O=C(O)C1CC(C2CN(C2)C(=O)OC(C)(C)C)C1
• Title of publication: 3-((Hetera)cyclobutyl)azetidines, "Stretched" Analogues of Piperidine, Piperazine, and Morpholine: Advanced Building Blocks for Drug Discovery.
• Authors of publication: Feskov, Illia O.; Chernykh, Anton V.; Kuchkovska, Yuliya O.; Daniliuc, Constantin G.; Kondratov, Ivan S.; Grygorenko, Oleksandr O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1363 - 1371
• a: 6.3322 ± 0.0004 Å
• b: 16.0598 ± 0.0008 Å
• c: 13.7532 ± 0.0007 Å
• α: 90°
• β: 98.378 ± 0.004°
• γ: 90°
• Cell volume: 1383.69 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1068
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No