Information card for entry 2211350

Structure parameters

• Chemical name: 3-Acetamidoadamantane-1-carboxylic acid
• Formula: C13 H19 N O3
• Calculated formula: C13 H19 N O3
• SMILES: C12(CC3(C[C@@H](C[C@H](C1)C3)C2)NC(=O)C)C(=O)O.C12(CC3(C[C@H](C[C@@H](C1)C3)C2)NC(=O)C)C(=O)O
• Title of publication: 3-Acetamidoadamantane-1-carboxylic acid
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka; Basarić, Nikola; Mlinarić-Majerski, Kata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5406 - o5408
• a: 13.3487 ± 0.0006 Å
• b: 10.5295 ± 0.0005 Å
• c: 17.2793 ± 0.0007 Å
• α: 90°
• β: 99.073 ± 0.003°
• γ: 90°
• Cell volume: 2398.31 ± 0.19 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes