Information card for entry 2225518

Structure parameters

• Chemical name: <i>endo</i>-3,3-Dimethyl-4-oxobicyclo[3.1.0]hexan-2-yl methanesulfonate
• Formula: C9 H14 O4 S
• Calculated formula: C9 H14 O4 S
• SMILES: [C@@H]12C(=O)C([C@@H]([C@@H]1C2)OS(=O)(=O)C)(C)C.[C@H]12C(=O)C([C@H]([C@H]1C2)OS(=O)(=O)C)(C)C
• Title of publication: <i>endo</i>-3,3-Dimethyl-4-oxobicyclo[3.1.0]hexan-2-yl methanesulfonate
• Authors of publication: Kremer, Adrian; Norberg, Bernadette; Krief, Alain; Wouters, Johan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o948
• a: 5.8558 ± 0.0003 Å
• b: 7.7497 ± 0.0004 Å
• c: 12.2527 ± 0.0006 Å
• α: 84.29 ± 0.004°
• β: 79.531 ± 0.004°
• γ: 72.07 ± 0.005°
• Cell volume: 519.66 ± 0.05 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: 0.0712
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes