Information card for entry 7152381

Structure parameters

• Formula: C13 H18 O4 S
• Calculated formula: C13 H18 O4 S
• SMILES: C1(=S)O[C@@H]2CC[C@@]3([C@]2(CC2(CC3)OCCO2)O1)C.C1(=S)O[C@H]2CC[C@]3([C@@]2(CC2(CC3)OCCO2)O1)C
• Title of publication: Synthesis of the trans-hydrindane core of dictyoxetane.
• Authors of publication: Defaut, Benedicte; Parsons, Thomas B.; Spencer, Neil; Male, Louise; Kariuki, Benson M.; Grainger, Richard S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 4926 - 4932
• a: 10.0589 ± 0.0001 Å
• b: 10.5323 ± 0.0001 Å
• c: 12.3056 ± 0.0001 Å
• α: 90°
• β: 100.646 ± 0.001°
• γ: 90°
• Cell volume: 1281.26 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No