Information card for entry 2004144

Structure parameters

• Chemical name: 4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
• Formula: C14 H16 O5 S
• Calculated formula: C14 H16 O5 S
• SMILES: O1CC[C@@H]([C@@]21OCCCC2=O)S(=O)(=O)c1ccccc1.O1CC[C@H]([C@]21OCCCC2=O)S(=O)(=O)c1ccccc1
• Title of publication: 4-Sulfonyl-1,6-dioxaspiro[4.5]decanes
• Authors of publication: Alonso, I.; López-Solera, I.; Raithby, P. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2381 - 2383
• a: 10.832 ± 0.002 Å
• b: 8.524 ± 0.002 Å
• c: 15.634 ± 0.003 Å
• α: 90°
• β: 108.31 ± 0.03°
• γ: 90°
• Cell volume: 1370.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.1037
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No