Information card for entry 7215741

Structure parameters

• Chemical name: 2-({((1S,2R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl}sulfonyl)ethanol
• Formula: C12 H22 O3 S
• Calculated formula: C12 H22 O3 S
• SMILES: S(=O)(=O)(CCO)C[C@H]1[C@H]2C([C@@H](CC1)C2)(C)C.S(=O)(=O)(CCO)C[C@H]1[C@@H]2C[C@H](CC1)C2(C)C
• Title of publication: When two symmetrically independent molecules must be different: “Crystallization-induced diastereomerization” of chiral pinanyl sulfone
• Authors of publication: Lodochnikova, Olga A.; Startseva, Valeriya A.; Nikitina, Liliya E.; Bodrov, Andrei V.; Klimovitskii, Alexander E.; Klimovitskii, Evgenii N.; Litvinov, Igor A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 4314
• a: 13.982 ± 0.003 Å
• b: 6.4735 ± 0.0015 Å
• c: 15.002 ± 0.004 Å
• α: 90°
• β: 100.43 ± 0.003°
• γ: 90°
• Cell volume: 1335.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No