Information card for entry 4021535

Structure parameters

• Common name: etoxi-1-acetamidometoxicarbonilciclobutano
• Chemical name: cis-2-etoxi-1-acetamidometoxicarbonilciclobutano
• Formula: C10 H17 N O4
• Calculated formula: C10 H17 N O4
• SMILES: O=C(N[C@@]1([C@H](OCC)CC1)C(=O)OC)C.O=C(N[C@]1([C@@H](OCC)CC1)C(=O)OC)C
• 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: 7.1537 ± 0.0002 Å
• b: 17.2234 ± 0.0006 Å
• c: 9.5554 ± 0.0003 Å
• α: 90°
• β: 96.095 ± 0.002°
• γ: 90°
• Cell volume: 1170.68 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0981
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No