Information card for entry 2217096

Structure parameters

• Chemical name: (1<i>R</i>,4<i>R</i>,7<i>S</i>)-1,7-Dimethyl-7- (phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
• Formula: C18 H24 O4 S
• Calculated formula: C18 H24 O4 S
• SMILES: c1cccc(c1)S(=O)(=O)C[C@@]1([C@@]2(C3(C[C@H]1CC2)OCCO3)C)C
• Title of publication: (1<i>R</i>,4<i>R</i>,7<i>S</i>)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
• Authors of publication: Ya-Wen Wang; Yu Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o57 - o57
• a: 10.542 ± 0.0002 Å
• b: 11.7946 ± 0.0002 Å
• c: 13.2997 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1653.67 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes