Information card for entry 2241533

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>)-6,6-Dimethyl-4,8-dioxo-2-phenylspiro[2.5]octane-1-carbaldehyde
• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O=C[C@H]1[C@@H](C21C(=O)CC(CC2=O)(C)C)c1ccccc1
• Title of publication: Crystal structure of (1<i>S</i>,2<i>R</i>)-6,6-dimethyl-4,8-dioxo-2-phenylspiro[2.5]octane-1-carbaldehyde
• Authors of publication: Chelli, Saloua; Troshin, Konstantin; Lakhdar, Sami; Mayr, Herbert; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 266 - 268
• a: 5.8831 ± 0.0001 Å
• b: 12.9095 ± 0.0004 Å
• c: 18.5655 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.01 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes