Information card for entry 1503489

Structure parameters

• Chemical name: 6-tosyl-1-oxa-6-azaspiro[3.3]heptan-3-ol
• Formula: C12 H15.67 N O4.33 S
• Calculated formula: C12 H15.6667 N O4.33333 S
• SMILES: S(=O)(=O)(N1CC2(OCC2O)C1)c1ccc(cc1)C.O
• Title of publication: Expanding the azaspiro[3.3]heptane family: synthesis of novel highly functionalized building blocks.
• Authors of publication: Burkhard, Johannes A.; Guérot, Carine; Knust, Henner; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 66 - 69
• a: 23.477 ± 0.003 Å
• b: 23.477 ± 0.003 Å
• c: 12.0406 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5747.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No