Information card for entry 4036041

Structure parameters

• Formula: C14 H24 N2 O6
• Calculated formula: C14 H24 N2 O6
• SMILES: C1C(C[NH2+]1)C1COC1.C(=O)([O-])C(=O)[O-].C1C(C[NH2+]1)C1COC1
• 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: 10.2399 ± 0.0003 Å
• b: 6.5669 ± 0.0002 Å
• c: 11.6218 ± 0.0003 Å
• α: 90°
• β: 106.022 ± 0.001°
• γ: 90°
• Cell volume: 751.14 ± 0.04 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: 0.0352
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No