Information card for entry 7247063

Structure parameters

• Chemical name: tert-butyl 1-((S)-1-(methoxycarbonyl)-2-methylpropyl)piperidin-4-ylcarbamate
• Formula: C16 H30 N2 O4
• Calculated formula: C16 H30 N2 O4
• SMILES: N1(CCC(CC1)NC(=O)OC(C)(C)C)[C@@H](C(C)C)C(=O)OC
• Title of publication: Facile synthesis of new N-(aminocycloalkylene)amino acid compounds using chiral triflate esters with N-Boc-aminopyrrolidines and N-Boc-aminopiperidines
• Authors of publication: Matulevičiūtė, Gita; Kleizienė, Neringa; Račkauskienė, Greta; Martynaitis, Vytas; Bieliauskas, Aurimas; Šachlevičiūtė, Urtė; Jankauskas, Rokas; Bartkus, Martynas R.; Sløk, Frank A.; Šačkus, Algirdas
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 21378 - 21394
• a: 10.09241 ± 0.00017 Å
• b: 12.82419 ± 0.00017 Å
• c: 14.0647 ± 0.0002 Å
• α: 90°
• β: 97.4248 ± 0.0016°
• γ: 90°
• Cell volume: 1805.09 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0518
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No