Information card for entry 7229351

Structure parameters

• Formula: C12 H13 N O2 S
• Calculated formula: C12 H13 N O2 S
• SMILES: S=C(N1CCOCC1)C(=O)c1ccccc1
• Title of publication: Methyl ketone break-and-rebuild: a strategy for full α-heterofunctionalization of acetophenones
• Authors of publication: Nguyen, Thanh Binh; Retailleau, Pascal
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 10.7579 ± 0.0006 Å
• b: 9.2297 ± 0.0005 Å
• c: 11.7358 ± 0.0007 Å
• α: 90°
• β: 92.003 ± 0.005°
• γ: 90°
• Cell volume: 1164.56 ± 0.11 ų
• Cell temperature: 293 ± 0.1 K
• Ambient diffraction temperature: 293 ± 0.1 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: 0.0555
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No