Information card for entry 2204781

Structure parameters

• Chemical name: 1-(2-Morpholinoethyl)-3-(3-phenylacryloyl)thiourea
• Formula: C16 H21 N3 O2 S
• Calculated formula: C16 H21 N3 O2 S
• SMILES: S=C(NC(=O)/C=C/c1ccccc1)NCCN1CCOCC1
• Title of publication: 1-(2-Morpholinoethyl)-3-(3-phenylacryloyl)thiourea
• Authors of publication: Yamin, Bohari M.; Hassan, Ibrahim N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2513 - o2514
• a: 6.1452 ± 0.0014 Å
• b: 9.731 ± 0.002 Å
• c: 14.69 ± 0.003 Å
• α: 98.711 ± 0.004°
• β: 93.971 ± 0.004°
• γ: 104.444 ± 0.004°
• Cell volume: 835.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes