Information card for entry 2005635

Structure parameters

• Formula: C16 H17 N O S
• Calculated formula: C16 H17 N O S
• SMILES: O=n1ccccc1SC(CCC=C)c1ccccc1
• Title of publication: Balancing Conjugational Stabilization and Torsional Strain. The Solid-State Structure of a 2-Thioalkyl-Substituted Pyridine <i>N</i>-Oxide
• Authors of publication: Hartung, J.; Svoboda, I.; Fuess, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2841 - 2844
• a: 5.8303 ± 0.0007 Å
• b: 8.039 ± 0.001 Å
• c: 16.026 ± 0.002 Å
• α: 84.55 ± 0.01°
• β: 82.82 ± 0.01°
• γ: 81.91 ± 0.01°
• Cell volume: 735.54 ± 0.16 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.1125
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No