Information card for entry 2214484

Structure parameters

• Chemical name: 5-Acetyl-4-amino-2-benzylsulfanyl-6-methylnicotinonitrile
• Formula: C16 H15 N3 O S
• Calculated formula: C16 H15 N3 O S
• SMILES: S(c1nc(c(C(=O)C)c(c1C#N)N)C)Cc1ccccc1
• Title of publication: 5-Acetyl-4-amino-2-benzylsulfanyl-6-methylnicotinonitrile
• Authors of publication: Wen-Yan Mo; Hong-Wu He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3569 - o3569
• a: 8.685 ± 0.0005 Å
• b: 9.9127 ± 0.0006 Å
• c: 10.3236 ± 0.0007 Å
• α: 111.007 ± 0.001°
• β: 105.027 ± 0.001°
• γ: 101.552 ± 0.001°
• Cell volume: 757.78 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1182
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes