Information card for entry 7056527

Structure parameters

• Formula: C31 H36 O4
• Calculated formula: C31 H36 O4
• SMILES: O1C(=O)C2(C(=O)C=C1C)[C@H](CC(=O)C[C@H]2c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: Organobase Catalysed One-pot Exo-selective Synthesis of meso-Spiro[Cyclohexanone-Pyrandione] Derivatives
• Authors of publication: talhi, oualid; Abdeldjebar, Hasnia; Belmiloud, Yamina; Hassaine, Ridha; Taibi, Nadia; Valega, Monica; Almeida Paz, Filipe Alexandre; Brahimi, Meziane; Bachari, Khaldoun; Silva, Artur M. S.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 10790 - 10798
• a: 22.418 ± 0.004 Å
• b: 9.8837 ± 0.0017 Å
• c: 11.914 ± 0.002 Å
• α: 90°
• β: 93.04 ± 0.005°
• γ: 90°
• Cell volume: 2636.1 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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 all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No