Information card for entry 2225763

Structure parameters

• Chemical name: 1-cyclohexyl-3-(2-furoyl)thiourea
• Formula: C12 H16 N2 O2 S
• Calculated formula: C12 H16 N2 O2 S
• SMILES: S=C(NC(=O)c1occc1)NC1CCCCC1
• Title of publication: Redetermination of 1-cyclohexyl-3-(2-furoyl)thiourea
• Authors of publication: Duque, J.; Estévez, O.; Jancik, V.; Yee-Madeira, H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1106
• a: 7.2667 ± 0.0005 Å
• b: 10.2058 ± 0.0007 Å
• c: 34.239 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2539.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes