Information card for entry 2235198

Structure parameters

• Chemical name: 1-(Adamantan-1-ylcarbonyl)-3-(2,6-difluoro-4-hydroxyphenyl)thiourea
• Formula: C18 H20 F2 N2 O2 S
• Calculated formula: C18 H20 F2 N2 O2 S
• SMILES: S=C(Nc1c(F)cc(O)cc1F)NC(=O)C12CC3CC(C1)CC(C2)C3
• Title of publication: 1-(Adamantan-1-ylcarbonyl)-3-(2,6-difluoro-4-hydroxyphenyl)thiourea
• Authors of publication: Mohamed, Shaaban K.; Jaber, Abdel-Aal M.; Saeed, Sohail; Ahmad, Khuram Shahzad; Wong, Wing-Tak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1597
• a: 7.3985 ± 0.0009 Å
• b: 10.4953 ± 0.0013 Å
• c: 12.4094 ± 0.0015 Å
• α: 65.554 ± 0.002°
• β: 79.372 ± 0.002°
• γ: 89.766 ± 0.002°
• Cell volume: 859.34 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes