Information card for entry 2202193

Structure parameters

• Chemical name: Spiro[1,3-dioxolane-2,4'-[8]phenylsulfonylbicyclo[4.2.0]octan[1]ol]
• Formula: C16 H20 O5 S
• Calculated formula: C16 H20 O5 S
• SMILES: S(=O)(=O)([C@@H]1[C@]2(O)[C@H](C1)CC1(OCCO1)CC2)c1ccccc1.S(=O)(=O)([C@H]1[C@@]2(O)[C@@H](C1)CC1(OCCO1)CC2)c1ccccc1
• Title of publication: Spiro[1,3-dioxolane-2,4'-[8]phenylsulfonylbicyclo[4.2.0]octan-1-ol]
• Authors of publication: Wendy A. Loughlin; Michelle A. McCleary; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o789 - o791
• a: 5.736 ± 0.003 Å
• b: 11.468 ± 0.005 Å
• c: 12.095 ± 0.004 Å
• α: 81.1 ± 0.6°
• β: 98.83 ± 0.03°
• γ: 98.03 ± 0.03°
• Cell volume: 771.2 ± 1.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.069
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes