Information card for entry 4021532

Structure parameters

• Common name: NOE2
• Chemical name: NOE2
• Formula: C12 H21 N O5
• Calculated formula: C12 H21 N O5
• SMILES: O(C1(OCC)[C@@](C(=O)OC)(NC(=O)C)CC1)CC
• Title of publication: Conformational Analysis of 2-Substituted Cyclobutane–amino Acid Derivatives. A Synergistic Experimental and Computational Study
• Authors of publication: Gonzalo Jiménez-Osés; Francisco Corzana; Jesús H. Busto; Marta Pérez-Fernández; Jesús M. Peregrina; Alberto Avenoza
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1869 - 1878
• a: 9.3229 ± 0.0003 Å
• b: 13.8767 ± 0.0005 Å
• c: 22.3925 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2896.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No