Information card for entry 4036038

Structure parameters

• Formula: C24 H42 N4 O8
• Calculated formula: C24 H42 N4 O8
• SMILES: [NH2+]1CC(C1)C1CN(C1)C(=O)OC(C)(C)C.[NH2+]1CC(C1)C1CN(C1)C(=O)OC(C)(C)C.O=C([O-])C(=O)[O-]
• 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: 21.8886 ± 0.0012 Å
• b: 5.9177 ± 0.0003 Å
• c: 22.4643 ± 0.0012 Å
• α: 90°
• β: 106.375 ± 0.002°
• γ: 90°
• Cell volume: 2791.8 ± 0.3 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: 0.0702
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No