Information card for entry 4033042

Structure parameters

• Formula: C6 H14 Cl N O4
• Calculated formula: C6 H14 Cl N O4
• SMILES: [Cl-].[NH3+]C1(CC(O)(C1)C)C(=O)O.O
• 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: 10.2719 ± 0.0003 Å
• b: 10.6899 ± 0.0003 Å
• c: 16.9891 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.5 ± 0.09 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No