Information card for entry 1512364

Structure parameters

• Formula: C10 H17 N3 O3 S
• Calculated formula: C10 H17 N3 O3 S
• SMILES: N12CCCCC31CCCCN3C(=O)NS2(=O)=O
• Title of publication: 1,7-Diazaspiro[5.5]undecane - A Neglected Heterocycle.
• Authors of publication: Cordes, Jens; Murray, Philip R. D.; White, Andrew J. P.; Barrett, Anthony G. M.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 4992 - 4995
• a: 8.0895 ± 0.0003 Å
• b: 10.0087 ± 0.0003 Å
• c: 15.3162 ± 0.0005 Å
• α: 90°
• β: 103.252 ± 0.003°
• γ: 90°
• Cell volume: 1207.06 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No