Information card for entry 2234575

Structure parameters

• Chemical name: 1-(Adamantan-1-yl)-3-(4-fluorophenyl)thiourea
• Formula: C17 H21 F N2 S
• Calculated formula: C17 H21 F N2 S
• SMILES: c1(ccc(cc1)F)NC(=S)NC12CC3CC(C1)CC(C2)C3
• Title of publication: 1-(Adamantan-1-yl)-3-(4-fluorophenyl)thiourea
• Authors of publication: Demirtaş, Güneş; Dege, Necmi; Al-Shehri, Mona M.; El-Emam, Ali A.; El-Brollosy, Nasser R.; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1523
• a: 6.4274 ± 0.0005 Å
• b: 11.4727 ± 0.0009 Å
• c: 11.587 ± 0.0009 Å
• α: 113.51 ± 0.006°
• β: 94.721 ± 0.006°
• γ: 94.837 ± 0.006°
• Cell volume: 774.4 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes