Information card for entry 4036039

Structure parameters

• Formula: C8 H12 F3 N O4 S
• Calculated formula: C8 H12 F3 N O4 S
• SMILES: S1(=O)(=O)CC(C2C[NH2+]C2)C1.O=C([O-])C(F)(F)F
• 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: 22.8427 ± 0.0009 Å
• b: 6.4349 ± 0.0003 Å
• c: 16.7283 ± 0.0007 Å
• α: 90°
• β: 116.778 ± 0.001°
• γ: 90°
• Cell volume: 2195.21 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No