Information card for entry 2004145

Structure parameters

• Chemical name: 2,7-dimethyl-4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
• Formula: C16 H20 O5 S
• Calculated formula: C16 H20 O5 S
• SMILES: S(=O)(=O)([C@H]1C[C@H](C)O[C@]21O[C@@H](C)CCC2=O)c1ccccc1.S(=O)(=O)([C@@H]1C[C@@H](C)O[C@@]21O[C@H](C)CCC2=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: 8.613 ± 0.002 Å
• b: 10.453 ± 0.002 Å
• c: 10.561 ± 0.002 Å
• α: 63.55 ± 0.03°
• β: 68.81 ± 0.03°
• γ: 84.74 ± 0.03°
• Cell volume: 791 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.1199
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No