Information card for entry 2004720

Structure parameters

• Chemical name: 5-Cyclohexylamino-2-phenyl-4-thiazolecarbonitrile
• Formula: C16 H17 N3 S
• Calculated formula: C16 H17 N3 S
• SMILES: s1c(c2ccccc2)nc(c1NC1CCCCC1)C#N
• Title of publication: 5-Cyclohexylamino-2-phenyl-4-thiazolecarbonitrile
• Authors of publication: Kammoun, M.; Hajjem, B.; Jouini, T.; Baccar, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1006 - 1007
• a: 9.199 ± 0.001 Å
• b: 5.731 ± 0.003 Å
• c: 28.812 ± 0.006 Å
• α: 90°
• β: 95.08 ± 0.01°
• γ: 90°
• Cell volume: 1513 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.0897
• Goodness-of-fit parameter for all reflections: 1.179
• Goodness-of-fit parameter for significantly intense reflections: 1.254
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No