Information card for entry 4034013

Structure parameters

• Formula: C7 H10 N2 O2 S
• Calculated formula: C7 H10 N2 O2 S
• SMILES: S(=O)(=O)(N)c1ccc(NC)cc1
• Title of publication: Palladacycle-Phosphine Catalyzed Methylation of Amines and Ketones Using Methanol.
• Authors of publication: Mamidala, Ramesh; Biswal, Priyabrata; Subramani, M. Siva; Samser, Shaikh; Venkatasubbaiah, Krishnan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10472 - 10480
• a: 17.027 ± 0.0004 Å
• b: 7.4312 ± 0.00016 Å
• c: 6.8749 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 869.89 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No