Information card for entry 4024873

Structure parameters

• Formula: C14 H24 O4 S
• Calculated formula: C14 H24 O4 S
• SMILES: S1(O[C@@H]2[C@@H]3CC[C@H](OC(C)(C)C)[C@]3(CC[C@@H]2O1)C)=O
• Title of publication: New Insight into Chiroptical Properties of 1,2-Diols Cyclic Sulfites.
• Authors of publication: Paweł Chochrek; Jadwiga Frelek; Marcin Kwit; Jerzy Wicha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7300 - 7308
• a: 12.442 ± 0.0003 Å
• b: 11.8819 ± 0.0003 Å
• c: 21.2719 ± 0.0007 Å
• α: 90°
• β: 103.131 ± 0.002°
• γ: 90°
• Cell volume: 3062.5 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No