Information card for entry 7118073

Structure parameters

• Chemical name: 5-methyl-2-phenylbicyclo[3.2.1]oct-2-ene-6,8-dione
• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: C1(=O)C[C@H]2C(=O)[C@]1(C)CC=C2c1ccccc1.C1(=O)C[C@@H]2C(=O)[C@@]1(C)CC=C2c1ccccc1
• Title of publication: Synthesis of highly strained bicyclic[3.n.1]alkenes by a metal-catalyzed Conia-ene reaction
• Authors of publication: Shivakrishna Kallepu; Krishna Kumar Gollapelli; Jagadeesh Babu Nanubolu; Rambabu Chegondi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16840
• a: 12.4961 ± 0.0008 Å
• b: 6.0394 ± 0.0004 Å
• c: 16.0699 ± 0.001 Å
• α: 90°
• β: 104.082 ± 0.001°
• γ: 90°
• Cell volume: 1176.33 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No