Information card for entry 2013332

Structure parameters

• Chemical name: (1R,3S,6S)-[6-tert-butyl-1-hydroxymethyl-5-methyoxy-6-methyl-7-oxa-8-oxo -4-aza-spiro[2.5]oct-4-en-8-one
• Formula: C13 H21 N O4
• Calculated formula: C13 H21 N O4
• SMILES: O1C(=O)[C@]2(N=C(OC)[C@]1(C)C(C)(C)C)C[C@H]2CO
• Title of publication: (1<i>R</i>,3<i>S</i>,6<i>S</i>)-6-<i>tert</i>-Butyl-1-hydroxymethyl-5-methoxy-6-methyl-7-oxa-4-azaspiro[2.5]oct-4-en-8-one and dimethyl [(1<i>S</i>,1'<i>R</i>,3'<i>S</i>,6'<i>S</i>)-(6'-<i>tert</i>-butyl-5'-methoxy-6'-methyl-8'-oxo-7'-oxa-4'-azaspiro[2.5]oct-4'-en-1'-yl)hydroxymethyl]phosphonate
• Authors of publication: Małecka, Magdalena; Wanner, Klaus Th.; Budzisz, Elżbieta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o317 - o320
• a: 8.134 ± 0.003 Å
• b: 22.802 ± 0.002 Å
• c: 7.744 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1436.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes