Information card for entry 2010379

Structure parameters

• Formula: C10 H16 O3 S
• Calculated formula: C10 H16 O3 S
• SMILES: S1(O[C@H]2[C@@](O1)([C@H]1C[C@@H](C2)C1(C)C)C)=O
• Title of publication: Two Isomeric Sulfites of 10β-Pinane-2,3α-diol
• Authors of publication: Hellier, Desmond G.; Motevalli, Majid
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 116 - 119
• a: 6.706 ± 0.001 Å
• b: 12.49 ± 0.002 Å
• c: 12.965 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1085.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1513
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1025
• Weighted residual factors for significantly intense reflections: 0.0869
• Goodness-of-fit parameter for all reflections: 0.841
• Goodness-of-fit parameter for significantly intense reflections: 1.216
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No