Information card for entry 2240342

Structure parameters

• Chemical name: 4-{[(Cyanoimino)(methylsulfanyl)methyl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Formula: C14 H15 N5 O S
• Calculated formula: C14 H15 N5 O S
• SMILES: S(C(=N\C#N)\NC1C(=O)N(N(C=1C)C)c1ccccc1)C
• Title of publication: Crystal structure of 4-{[(cyanoimino)(methylsulfanyl)methyl]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one
• Authors of publication: Elgemeie, Galal H.; Abouzeid, Mamdouh; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 104 - 106
• a: 7.362 ± 0.0002 Å
• b: 11.9369 ± 0.0004 Å
• c: 16.6755 ± 0.0005 Å
• α: 90°
• β: 100.191 ± 0.003°
• γ: 90°
• Cell volume: 1442.31 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes