Information card for entry 2210947

Structure parameters

• Chemical name: dimethyl adamantanoylmalonate
• Formula: C16 H22 O5
• Calculated formula: C16 H22 O5
• SMILES: COC(=O)C(C(=O)OC)C(=O)C12CC3CC(C1)CC(C2)C3
• Title of publication: Conformational chirality of dimethyl adamantanoylmalonate
• Authors of publication: Molčanov, Krešimir; Kojić-Prodić, Biserka; Matković, Marija; Mlinarić-Majerski, Kata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4824 - o4826
• a: 11.0158 ± 0.0011 Å
• b: 11.4856 ± 0.0009 Å
• c: 12.9229 ± 0.0017 Å
• α: 90°
• β: 109.823 ± 0.009°
• γ: 90°
• Cell volume: 1538.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes