Information card for entry 4029264

Structure parameters

• Formula: C13 H19 N O2 S2
• Calculated formula: C13 H19 N O2 S2
• SMILES: s1c2c(/C(=N/S(=O)C(C)(C)C)[C@H](CO)CC2)cc1
• Title of publication: Diastereoselective Hydroxymethylation of Cyclic N-tert-Butanesulfinylketimines Using Methoxymethanol as Formaldehyde Source.
• Authors of publication: Priede, Martins; Kazak, Mihail; Kalnins, Toms; Shubin, Kirill; Suna, Edgars
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3715 - 3724
• a: 5.9961 ± 0.0001 Å
• b: 9.1613 ± 0.0002 Å
• c: 25.6885 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1411.12 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No