Information card for entry 8101673

Structure parameters

• Chemical name: (5S,8S)-8-hydroxymethyl-1-methyl-2,7-dioxa-1-aza-spiro[4,4]nonan-6-one
• Formula: C8 H13 N O4
• Calculated formula: C8 H13 N O4
• SMILES: N1(OCC[C@]21CC(=O)O[C@@H]2CO)C
• Title of publication: Crystal structure of (5S,8S)-8-hydroxymethyl-1-methyl-2,7-dioxa-1- aza-spiro[4,4]nonan-6-one, C~8~H~13~NO~4~
• Authors of publication: W. Frey; M. Imerhasan; Y. Bathich; V. Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 151 - 152
• a: 8.8739 ± 0.0005 Å
• b: 9.5664 ± 0.0005 Å
• c: 10.7489 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 912.49 ± 0.09 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: 0.0503
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No