Information card for entry 4021534

Structure parameters

• Common name: noe-2-7
• Chemical name: 2-OMOM-1-acetamidociclobutilcarboxilato de metilo
• Formula: C20 H34 N2 O10
• Calculated formula: C20 H34 N2 O10
• SMILES: O=C(N[C@@]1(C(=O)OC)CC[C@H]1OCOC)C.O=C(N[C@@]1(C(=O)OC)[C@@H](OCOC)CC1)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: 9.3753 ± 0.0002 Å
• b: 10.5438 ± 0.0003 Å
• c: 13.9897 ± 0.0004 Å
• α: 104.501 ± 0.0018°
• β: 100.171 ± 0.0016°
• γ: 109.029 ± 0.001°
• Cell volume: 1214.26 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1212
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No