Information card for entry 2241350

Structure parameters

• Chemical name: 3-(Prop-2-en-1-yl)-1-{[(1<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]amino}thiourea
• Formula: C14 H17 N3 S
• Calculated formula: C14 H17 N3 S
• SMILES: S=C(NCC=C)N/N=C/1CCCc2ccccc12
• Title of publication: Crystal structure of 3-(prop-2-en-1-yl)-1-{[(1<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]amino}thiourea
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Hassan, Alaa A.; Abdel-Aziz, Ahmed T.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o976 - o977
• a: 7.6665 ± 0.0002 Å
• b: 8.5788 ± 0.0002 Å
• c: 20.4072 ± 0.0005 Å
• α: 90°
• β: 91.794 ± 0.001°
• γ: 90°
• Cell volume: 1341.51 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes