Information card for entry 2211279

Structure parameters

• Chemical name: 2-[5-(Cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenol
• Formula: C14 H17 N3 O S
• Calculated formula: C14 H17 N3 O S
• SMILES: c1(NC2CCCCC2)nnc(c2c(cccc2)O)s1
• Title of publication: 2-[5-(Cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenol
• Authors of publication: Seena, E. B.; Prathapachandra Kurup, M. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5627 - o5629
• a: 7.9402 ± 0.0016 Å
• b: 10.5702 ± 0.001 Å
• c: 16.545 ± 0.006 Å
• α: 90°
• β: 95.65 ± 0.02°
• γ: 90°
• Cell volume: 1381.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes