Information card for entry 1512363

Structure parameters

• Formula: C16 H24 N2 O2 S
• Calculated formula: C16 H24 N2 O2 S
• SMILES: N1=C(CCCC1)CCCCNS(=O)(=O)c1ccc(cc1)C
• 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: 9.6557 ± 0.0005 Å
• b: 9.9912 ± 0.0005 Å
• c: 10.3757 ± 0.0005 Å
• α: 67.275 ± 0.005°
• β: 67.328 ± 0.005°
• γ: 71.186 ± 0.005°
• Cell volume: 834.01 ± 0.08 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No