Information card for entry 2237874

Structure parameters

• Chemical name: 5-(Adamantan-1-yl)-<i>N</i>-methyl-1,3,4-thiadiazol-2-amine
• Formula: C13 H19 N3 S
• Calculated formula: C13 H19 N3 S
• SMILES: s1c(nnc1NC)C12CC3CC(C1)CC(C2)C3
• Title of publication: 5-(Adamantan-1-yl)-<i>N</i>-methyl-1,3,4-thiadiazol-2-amine
• Authors of publication: Al-Tamimi, Abdul-Malek S.; Alafeefy, Ahmed M.; El-Emam, Ali A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o683
• a: 10.4394 ± 0.0012 Å
• b: 13.091 ± 0.0013 Å
• c: 10.8871 ± 0.0015 Å
• α: 90°
• β: 118.008 ± 0.016°
• γ: 90°
• Cell volume: 1313.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes