Information card for entry 2007013

Structure parameters

• Chemical name: [N-(1-Adamantyl)acetamide]1/3(methanol-water) solvate
• Formula: C12.3333 H21 N O1.6667
• Calculated formula: C12.3333 H21 N O1.66667
• SMILES: O.OC.O=C(NC12CC3CC(CC(C1)C3)C2)C
• Title of publication: Methanol‒Water Solvate of <i>N</i>-(1-Adamantyl)acetamide
• Authors of publication: Kashino, Setsuo; Tateno, Shuichi; Hamada, Noritaka; Haisa, Masao
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 273 - 274
• a: 14.622 ± 0.002 Å
• b: 17.901 ± 0.003 Å
• c: 6.908 ± 0.001 Å
• α: 92.43 ± 0.01°
• β: 90.88 ± 0.01°
• γ: 92.35 ± 0.01°
• Cell volume: 1804.7 ± 0.5 ų
• Cell temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No