Information card for entry 2236947

Structure parameters

• Chemical name: 2-[(Adamantan-1-yl)aminomethyl]-4-chlorophenol hemihydrate
• Formula: C17 H23 Cl N O1.5
• Calculated formula: C17 H23 Cl N O1.5
• SMILES: C1C2CC3(CC1CC(C2)C3)NCc1c(ccc(c1)Cl)O.O
• Title of publication: 2-[(Adamantan-1-yl)aminomethyl]-4-chlorophenol hemihydrate
• Authors of publication: Jin, Xu-Dong; Yin, Xue-Yue; Xu, Lu-Sha; Ge, Chun-Hua; Chang, Xiao-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3296
• a: 25.469 ± 0.016 Å
• b: 6.365 ± 0.004 Å
• c: 18.306 ± 0.011 Å
• α: 90°
• β: 91.815 ± 0.012°
• γ: 90°
• Cell volume: 2966 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes