Information card for entry 2018838

Structure parameters

• Chemical name: <i>N</i>-Isopropyl-2-(methylsulfanyl)nicotinamide
• Formula: C10 H14 N2 O S
• Calculated formula: C10 H14 N2 O S
• SMILES: S(c1ncccc1C(=O)NC(C)C)C
• Title of publication: Three 2-(methysulfanyl)nicotinamides
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; Pinheiro, Alessandra C.; Mendonça, Thais C. N. de; de Souza, Marcus V. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 293 - 298
• a: 11.42 ± 0.02 Å
• b: 8.58 ± 0.019 Å
• c: 23.61 ± 0.05 Å
• α: 90°
• β: 94.15 ± 0.03°
• γ: 90°
• Cell volume: 2307 ± 8 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: 0.1864
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.2995
• Weighted residual factors for all reflections included in the refinement: 0.3657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes