Information card for entry 1506512

Structure parameters

• Formula: C10 H13 N O S
• Calculated formula: C10 H13 N O S
• SMILES: S(=O)(/N=C/c1ccccc1)C(C)C
• Title of publication: The isopropylsulfinyl group: a useful chiral controller for the asymmetric aziridination of sulfinylimines and the organocatalytic allylation of hydrazones.
• Authors of publication: Fernández, Inmaculada; Valdivia, Victoria; Gori, Beatrice; Alcudia, Felipe; Alvarez, Eleuterio; Khiar, Noureddine
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 1307 - 1310
• a: 5.9008 ± 0.0002 Å
• b: 9.6079 ± 0.0003 Å
• c: 17.7589 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1006.83 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0248
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No