Information card for entry 4108356

Structure parameters

• Formula: C8 H10 N2 O3 S
• Calculated formula: C8 H10 N2 O3 S
• SMILES: S=C=NCC(=O)N1C(=O)OCC1(C)C
• Title of publication: Catalytic Enantioselective Aldol Additions of α-Isothiocyanato Imides to Aldehydes
• Authors of publication: Le Li; Eric G. Klauber; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 12248 - 12249
• a: 10.6958 ± 0.0006 Å
• b: 5.6655 ± 0.0003 Å
• c: 16.4765 ± 0.001 Å
• α: 90°
• β: 102.599 ± 0.001°
• γ: 90°
• Cell volume: 974.39 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No