Information card for entry 2201648

Structure parameters

• Chemical name: tert-Butyl (7R)-7-[(4S)-2,2-dimethyl-[1,3]dioxolan-4-yl]-1,4-dioxa-8- azaspiro[4.5]decane-8-carboxylate
• Formula: C17 H29 N O6
• Calculated formula: C17 H29 N O6
• SMILES: O(C(=O)N1[C@H](CC2(OCCO2)CC1)[C@@H]1OC(OC1)(C)C)C(C)(C)C
• Title of publication: <i>tert</i>-Butyl (7<i>R</i>)-7-[(4<i>S</i>)-2,2-dimethyl-[1,3]dioxolan-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
• Authors of publication: Badorrey, Ramon; Cativiela, Carlos; Díaz-de-Villegas, Maria D.; Gálvez, Jose A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o750 - o752
• a: 9.641 ± 0.001 Å
• b: 9.997 ± 0.001 Å
• c: 11.042 ± 0.001 Å
• α: 84.77 ± 0.01°
• β: 69.72 ± 0.01°
• γ: 69.59 ± 0.01°
• Cell volume: 935.06 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes