Information card for entry 2018837

Structure parameters

• Chemical name: <i>N</i>-Cyclohexyl-2-(methylsulfanyl)nicotinamide
• Formula: C13 H18 N2 O S
• Calculated formula: C13 H18 N2 O S
• SMILES: S(c1ncccc1C(=O)NC1CCCCC1)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: 11.5273 ± 0.0009 Å
• b: 13.4634 ± 0.001 Å
• c: 8.3956 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1302.97 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes