Information card for entry 2013333

Structure parameters

• Chemical name: dimethyl (1R,1'R,3'S,6'S)-[6'-tert-butyl-5'-methyoxy-6'-methyl-7'-oxa-8'-oxo- 4'-aza-spiro[2.5] oct-4'-en-1'-yl)hydroxymethylphosphonate
• Formula: C15 H26 N O7 P
• Calculated formula: C15 H26 N O7 P
• SMILES: P(=O)(OC)(OC)[C@H](O)[C@@H]1C[C@]21C(=O)O[C@@](C)(C(C)(C)C)C(=N2)OC
• 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: 6.894 ± 0.001 Å
• b: 9.423 ± 0.001 Å
• c: 14.428 ± 0.002 Å
• α: 90°
• β: 93.266 ± 0.01°
• γ: 90°
• Cell volume: 935.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes