Information card for entry 4024183

Structure parameters

• Common name: 13
• Chemical name: 2-(tris-methylsulfanyl-methyl)-3-methyl-pyridine
• Formula: C10 H15 N S3
• Calculated formula: C10 H15 N S3
• SMILES: S(C)C(SC)(SC)c1ncccc1C
• Title of publication: The Methyl Group as a Source of Structural Diversity in Heterocyclic Chemistry: Side Chain Functionalization of Picolines and Related Heterocycles
• Authors of publication: Victor Mamane; Emmanuel Aubert; Yves Fort
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7294 - 7300
• a: 6.7373 ± 0.0008 Å
• b: 12.9144 ± 0.0009 Å
• c: 14.3355 ± 0.0009 Å
• α: 90°
• β: 101.895 ± 0.004°
• γ: 90°
• Cell volume: 1220.52 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No