Information card for entry 2020813

Structure parameters

• Chemical name: (5<i>R</i>,8<i>S</i>)-8-<i>tert</i>-Butyl-7-methoxy-8-methyl-9-oxa-6-azaspiro[4.5]decan-2,10-dione
• Formula: C14 H21 N O4
• Calculated formula: C14 H21 N O4
• SMILES: [C@]1(OC(=O)[C@@]2(N=C1OC)CCC(=O)C2)(C)C(C)(C)C
• Title of publication: Conformational study of the 3,6-dihydro-2<i>H</i>-1,4-oxazin-2-one fragment in 8-<i>tert</i>-butyl-7-methoxy-8-methyl-9-oxa-6-azaspiro[4.5]decane-2,10-dione stereoisomers
• Authors of publication: Żesławska, Ewa; Jakubowska, Anna; Nitek, Wojciech
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 556 - 562
• a: 8.7136 ± 0.0002 Å
• b: 6.3606 ± 0.0002 Å
• c: 13.3613 ± 0.0003 Å
• α: 90°
• β: 100.22 ± 0.002°
• γ: 90°
• Cell volume: 728.78 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0325
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes