Information card for entry 4033040

Structure parameters

• Formula: C10 H15 N O4
• Calculated formula: C10 H15 N O4
• SMILES: N1C2(CC(OC1=O)(C2)C)C(=O)OC(C)C
• Title of publication: Cyclobutyl-Containing Rigid Analogues of Threonine: Synthesis and Physical Chemical Properties.
• Authors of publication: Feskov, Illia O.; Chernykh, Anton V.; Kondratov, Ivan S.; Klyachina, Mariya; Daniliuc, Constantin G.; Haufe, Günter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12863 - 12868
• a: 5.5617 ± 0.0002 Å
• b: 9.7074 ± 0.0004 Å
• c: 10.4167 ± 0.0003 Å
• α: 88.569 ± 0.002°
• β: 85.582 ± 0.002°
• γ: 77.614 ± 0.002°
• Cell volume: 547.65 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No