Information card for entry 4021533

Structure parameters

• Common name: noe.mom
• Chemical name: noe.mom
• Formula: C10 H17 N O5
• Calculated formula: C10 H17 N O5
• SMILES: O=C(OC)[C@]1([C@@H](OCOC)CC1)NC(=O)C.O=C(OC)[C@@]1([C@H](OCOC)CC1)NC(=O)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: 9.37 ± 0.0004 Å
• b: 13.6508 ± 0.0006 Å
• c: 9.424 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1205.4 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No