Information card for entry 4023196

Structure parameters

• Chemical name: 8,9-Dibenzoylhexahydro-3a,6-ethano-inden-5-one
• Formula: C25 H24 O3
• Calculated formula: C25 H24 O3
• SMILES: O=C(c1ccccc1)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@@H]2C(=O)C[C@]31[C@@H](C2)CCC3.O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2)[C@H]2C(=O)C[C@@]31[C@H](C2)CCC3
• Title of publication: Face-Selective Diels-Alder Reactions between Unsymmetrical Cyclohexadienes and Symmetric trans-Dienophile: An Experimental and Computational Investigation
• Authors of publication: Saswati Lahiri; Somnath Yadav; Srirupa Banerjee; Mahendra P. Patil; Raghavan B. Sunoj
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 435 - 444
• a: 9.005 ± 0.005 Å
• b: 14.836 ± 0.008 Å
• c: 14.242 ± 0.008 Å
• α: 90°
• β: 91.149 ± 0.009°
• γ: 90°
• Cell volume: 1902.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction 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 all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No