Information card for entry 2004907

Structure parameters

• Chemical name: 1-Morpholinyl-3-tolylthiourea.
• Formula: C12 H16 N2 O S
• Calculated formula: C12 H16 N2 O S
• SMILES: S=C(Nc1ccccc1C)N1CCOCC1
• Title of publication: <i>N</i>-Phenyl-4-morpholinecarbothioamide and <i>N</i>-(2-Tolyl)-4-morpholinecarbothioamide
• Authors of publication: Ramnathan, A.; Sivakumar, K.; Srinivasan, N.; Janarthanan, N.; Ramadas, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1285 - 1288
• a: 40.201 ± 0.005 Å
• b: 7.59 ± 0.001 Å
• c: 7.829 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2388.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections: 0.305
• Weighted residual factors for significantly intense reflections: 0.1396
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for significantly intense reflections: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No