Information card for entry 1502618

Structure parameters

• Formula: C17 H23 N O3 S
• Calculated formula: C17 H23 N O3 S
• SMILES: S(=O)(/N=C\1c2ccccc2[C@H](C1)CC(=O)OCC)C(C)(C)C
• Title of publication: Intramolecular Michael reaction of tert-butylsulfinyl ketimines: asymmetric synthesis of 3-substituted indanones.
• Authors of publication: Fustero, Santos; Rodríguez, Elsa; Herrera, Lidia; Asensio, Amparo; Maestro, Miguel A.; Barrio, Pablo
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6564 - 6567
• a: 9.6319 ± 0.0002 Å
• b: 10.4594 ± 0.0003 Å
• c: 16.7964 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1692.13 ± 0.08 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: 0.0378
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.683
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No